2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid

C45H53N2O19S5+ — CID 175629349

About 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid

2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid (PubChem CID 175629349) has the molecular formula C45H53N2O19S5+ and a molecular weight of 1086.25 g/mol. Its IUPAC name is 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
• PubChem CID: 175629349
• Molecular Formula: C45H53N2O19S5+
• Molecular Weight: 1086.25 g/mol
• Exact Mass: 1085.18
• IUPAC Name: 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
• SMILES: CC1(CCCS(=O)(=O)O)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)c2ccc3cc(C(=O)O)ccc3c21
• InChI: InChI=1S/C45H52N2O19S5/c1-44(19-7-23-67(52,53)54)38(47(22-9-25-69(58,59)60)35-17-14-29-26-30(43(50)51)13-15-32(29)41(35)44)10-6-11-39-45(2,20-8-24-68(55,56)57)42-34-27-31(70(61,62)63)28-37(71(64,65)66)33(34)16-18-36(42)46(39)21-5-3-4-12-40(48)49/h6,10-11,13-18,26-28H,3-5,7-9,12,19-25H2,1-2H3,(H6-,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p+1
• InChIKey: KUXQHJDNPXUFOX-UHFFFAOYSA-O
• XLogP: 6.02
• TPSA: 352.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1086.25
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid?

The IUPAC name of 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid (CID 175629349) is 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid.

What is the SMILES notation for 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid?

The canonical SMILES for 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid is CC1(CCCS(=O)(=O)O)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)c2ccc3cc(C(=O)O)ccc3c21.

What is the InChIKey of 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid?

The InChIKey is KUXQHJDNPXUFOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52N2O19S5/c1-44(19-7-23-67(52,53)54)38(47(22-9-25-69(58,59)60)35-17-14-29-26-30(43(50)51)13-15-32(29)41(35)44)10-6-11-39-45(2,20-8-24-68(55,56)57)42-34-27-31(70(61,62)63)28-37(71(64,65)66)33(34)16-18-36(42)46(39)21-5-3-4-12-40(48)49/h6,10-11,13-18,26-28H,3-5,7-9,12,19-25H2,1-2H3,(H6-,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p+1.

What are the key properties of 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid?

2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid has a molecular weight of 1086.25 g/mol, XLogP of 6.02, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid is sourced from PubChem (CID 175629349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).