trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid

C41H53N2Na3O15S4+4 — CID 175693119

About trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid

trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid (PubChem CID 175693119) has the molecular formula C41H53N2Na3O15S4+4 and a molecular weight of 1011.11 g/mol. Its IUPAC name is trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid.

Molecular Properties

• Compound Name: trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
• PubChem CID: 175693119
• Molecular Formula: C41H53N2Na3O15S4+4
• Molecular Weight: 1011.11 g/mol
• Exact Mass: 1010.20
• IUPAC Name: trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
• SMILES: CC(C)(C)C1=CC(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCC(=O)O)c2cc3c(cc2O1)N(CCCS(=O)(=O)O)C(C)(C)C=C3CS(=O)(=O)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H52N2O15S4.3Na/c1-39(2,3)37-21-27(31-23-30-28(26-61(52,53)54)25-40(4,5)43(18-10-20-60(49,50)51)34(30)24-35(31)58-37)11-7-12-36-41(6,16-8-13-38(44)45)32-22-29(62(55,56)57)14-15-33(32)42(36)17-9-19-59(46,47)48;;;/h7,11-12,14-15,21-25H,8-10,13,16-20,26H2,1-6H3,(H4-,44,45,46,47,48,49,50,51,52,53,54,55,56,57);;;/q;3*+1/p+1
• InChIKey: NTZJITBSLOFUJE-UHFFFAOYSA-O
• XLogP: -3.06
• TPSA: 270.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.11
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

The IUPAC name of trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid (CID 175693119) is trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid.

What is the SMILES notation for trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

The canonical SMILES for trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid is CC(C)(C)C1=CC(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCC(=O)O)c2cc3c(cc2O1)N(CCCS(=O)(=O)O)C(C)(C)C=C3CS(=O)(=O)O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

The InChIKey is NTZJITBSLOFUJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H52N2O15S4.3Na/c1-39(2,3)37-21-27(31-23-30-28(26-61(52,53)54)25-40(4,5)43(18-10-20-60(49,50)51)34(30)24-35(31)58-37)11-7-12-36-41(6,16-8-13-38(44)45)32-22-29(62(55,56)57)14-15-33(32)42(36)17-9-19-59(46,47)48;;;/h7,11-12,14-15,21-25H,8-10,13,16-20,26H2,1-6H3,(H4-,44,45,46,47,48,49,50,51,52,53,54,55,56,57);;;/q;3*+1/p+1.

What are the key properties of trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?

trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid has a molecular weight of 1011.11 g/mol, XLogP of -3.06, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid is sourced from PubChem (CID 175693119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).