IR-820

• CAS: 172616-80-7
• Catalog Number: ACM172616807
• Category: Photonic and Optical Device
• Molecular Weight: 849.5g/mol
• Molecular Formula: C46H50ClN2NaO6S2
• Synonyms: 2-[2-[2-CHLORO-3-[[1,3-DIHYDRO-1,1-DIMETHYL-3-(4-SULFOBUTYL)-2H-BENZO[E]INDOL-2-YLIDENE]-ETHYLIDENE]-1-CYCLOHEXEN-1-YL]-ETHENYL]-1,1-DIMETHYL-3-(4-SULFOBUTYL)-1H-BENZO(E)INDOLIUM HYDROXIDE, INNER SALT, SODIUM SALT;IR-820;NEW INDOCYANINE GREEN;2-(2-(2-Chlo
• IUPAC Name: sodium;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• Canonical SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC4=C(C(=CC=C5C(C6=C(N5CCCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C.[Na+]
• InChI: InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1
• InChI Key: RANIQVAJHXBIAY-UHFFFAOYSA-M
• Complexity: 1710
• Covalently-Bonded Unit Count: 2
• Exact Mass: 848.269652g/mol
• Formal Charge: 0
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Heavy Atom Count: 58
• Monoisotopic Mass: 848.269652g/mol
• Rotatable Bond Count: 11

Custom Q&A

What is the PubChem CID of the compound?

The PubChem CID of the compound is 53249358.

What is the molecular formula of the compound?

The molecular formula of the compound is C46H50ClN2NaO6S2.

What is the molecular weight of the compound?

The molecular weight of the compound is 849.5 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is sodium;4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1.

What is the InChIKey of the compound?

The InChIKey of the compound is RANIQVAJHXBIAY-UHFFFAOYSA-M.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 7 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 11 rotatable bond counts.

How many defined bond stereocenter counts does the compound have?

The compound has 3 defined bond stereocenter counts.