IR-783

• CAS: 115970-66-6
• Catalog Number: ACM115970666
• Category: Photonic and Optical Device
• Molecular Weight: 749.4g/mol
• Molecular Formula: C38H46ClN2NaO6S2
• Synonyms: 3,3-DIMETHYL-2-[2-[-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-1-(4-SULFOBUTYL)-2H-INDOL 2-YLIDENE]-ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-1-(4-SULFOBUTYL)-3H-INDOLIUM HYDROXIDE, INNER SALT, MONOSODIUM SALT;3,3-Dimethyl-2-(2-chloro-3-(2-(1,3-dihydro-3,3-dimeth
• IUPAC Name: sodium;4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• Canonical SMILES: CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C38H47ClN2O6S2.Na/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47);/q;+1/p-1
• InChI Key: QQIQAVJARACLHE-UHFFFAOYSA-M
• Complexity: 1460
• Covalently-Bonded Unit Count: 2
• Exact Mass: 748.238352g/mol
• Formal Charge: 0
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Heavy Atom Count: 50
• Monoisotopic Mass: 748.238352g/mol
• Rotatable Bond Count: 11

Custom Q&A

What is the molecular formula of IR-783?

The molecular formula of IR-783 is C38H46ClN2NaO6S2.

What is the molecular weight of IR-783?

The molecular weight of IR-783 is 749.4 g/mol.

What are some synonyms for IR-783?

Some synonyms for IR-783 include Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate and IR 783.

When was IR-783 created and modified in the database?

IR-783 was created on 2007-02-09 and modified on 2023-12-30.

What are the component compounds of IR-783?

The component compounds of IR-783 are Sodium and CID 14177630.

What is the IUPAC name of IR-783?

The IUPAC name of IR-783 is sodium;4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the InChIKey of IR-783?

The InChIKey of IR-783 is QQIQAVJARACLHE-UHFFFAOYSA-M.

What is the topological polar surface area of IR-783?

The topological polar surface area of IR-783 is 137 Å2.

How many hydrogen bond donor counts are there in IR-783?

There are 0 hydrogen bond donor counts in IR-783.

What is the complexity value of IR-783?

The complexity value of IR-783 is 1460.