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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate

C41H50N2Na3O15S4+ — CID 136711249

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate (PubChem CID 136711249) has the molecular formula C41H50N2Na3O15S4+ and a molecular weight of 1008.09 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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate.

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate
• PubChem CID: 136711249
• Molecular Formula: C41H50N2Na3O15S4+
• Molecular Weight: 1008.09 g/mol
• Exact Mass: 1007.18
• 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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate
• 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-2
• InChIKey: NTZJITBSLOFUJE-UHFFFAOYSA-L
• XLogP: -5.08
• TPSA: 278.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.09
LogP ≤ 5	-5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate?

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate (CID 136711249) 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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate.

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate?

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate 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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate?

The InChIKey is NTZJITBSLOFUJE-UHFFFAOYSA-L. 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-2.

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate?

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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate has a molecular weight of 1008.09 g/mol, XLogP of -5.08, 17 rotatable bonds, 2 hydrogen bond donors, and 14 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-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-3-yl]butanoate is sourced from PubChem (CID 136711249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).