Dihydrogen-3-[methyl(2-sulfonatoethyl)amino]-6-[[2-[4-[[2-(sulfonatooxy)ethyl]sulfonyl]phenyl]ethyl]amino]-9-(2-sulp

CAS

94109-47-4

Catalog Number

ACM94109474

Category

Other Products

Molecular Weight

824.825740 [g/mol]

Molecular Formula

C32H30N2Na2O13S4

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 302-488-3, 94109-47-4, Dihydrogen -3-(methyl(2-sulphonatoethyl)amino)-6-((2-(4-((2-(sulphonatooxy)ethyl)sulphonyl)phenyl)ethyl)amino)-9-(2-sulphonatophenyl)xanthylium , sodium salt

IUPAC Name

disodium 2-[3-[methyl(2-sulfonatoethyl)azaniumylidene]-6-[2-[4-(2-sulfonatooxyethylsulfonyl)phenyl]ethylamino]xanthen-9-yl]benzenesulfonate

Canonical SMILES

C[N+](=C1C=CC2=C(C3=C(C=C(C=C3)NCCC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])OC2=C1)C5=CC=CC=C5S(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+]

InChI Key

AMGJJJLRDKKALG-UHFFFAOYSA-L

EC Number

302-488-3

Exact Mass

824.04300

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound with PubChem CID 44152973?

The molecular formula is C32H30N2Na2O13S4.

What are some synonyms for the compound with PubChem CID 44152973?

Some synonyms include EINECS 302-488-3, 94109-47-4, and Dihydrogen-3-[methyl(2-sulfonatoethyl)amino]-6-[[2-[4-[[2-(sulfonatooxy)ethyl]sulfonyl]phenyl]ethyl]amino]-9-(2-sulph.

When was the compound with PubChem CID 44152973 created and last modified?

The compound was created on August 20, 2009, and last modified on December 30, 2023.

What is the IUPAC name of the compound with PubChem CID 44152973?

The IUPAC name is disodium;2-[3-[methyl(2-sulfonatoethyl)azaniumylidene]-6-[2-[4-(2-sulfonatooxyethylsulfonyl)phenyl]ethylamino]xanthen-9-yl]benzenesulfonate.

What is the InChIKey of the compound with PubChem CID 44152973?

The InChIKey is AMGJJJLRDKKALG-UHFFFAOYSA-L.

How many hydrogen bond acceptor counts does the compound with PubChem CID 44152973 have?

The compound has 14 hydrogen bond acceptor counts.

What is the topological polar surface area of the compound with PubChem CID 44152973?

The topological polar surface area is 273 Å².

How many rotatable bond counts does the compound with PubChem CID 44152973 have?

The compound has 11 rotatable bond counts.

What is the formal charge of the compound with PubChem CID 44152973?

The formal charge is 0.

What is the molecular weight of the compound with PubChem CID 44152973?

The molecular weight is 824.8 g/mol.