6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid

C45H46N3O20S6+ — CID 123966053

About 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid

6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (PubChem CID 123966053) has the molecular formula C45H46N3O20S6+ and a molecular weight of 1141.27 g/mol. Its IUPAC name is 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 123966053
• Molecular Formula: C45H46N3O20S6+
• Molecular Weight: 1141.27 g/mol
• Exact Mass: 1140.10
• IUPAC Name: 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
• SMILES: CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)O)cn2)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C45H45N3O20S6/c1-44(2)39(47(17-5-19-69(51,52)53)35-13-10-30-32(41(35)44)21-28(71(57,58)59)23-37(30)73(63,64)65)15-8-26(34-12-7-27(25-46-34)43(49)50)9-16-40-45(3,4)42-33-22-29(72(60,61)62)24-38(74(66,67)68)31(33)11-14-36(42)48(40)18-6-20-70(54,55)56/h7-16,21-25H,5-6,17-20H2,1-4H3,(H6-,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p+1
• InChIKey: NAFVCOLFBVYMQN-UHFFFAOYSA-O
• XLogP: 5.33
• TPSA: 382.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1141.27
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (CID 123966053) is 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)O)cn2)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

The InChIKey is NAFVCOLFBVYMQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H45N3O20S6/c1-44(2)39(47(17-5-19-69(51,52)53)35-13-10-30-32(41(35)44)21-28(71(57,58)59)23-37(30)73(63,64)65)15-8-26(34-12-7-27(25-46-34)43(49)50)9-16-40-45(3,4)42-33-22-29(72(60,61)62)24-38(74(66,67)68)31(33)11-14-36(42)48(40)18-6-20-70(54,55)56/h7-16,21-25H,5-6,17-20H2,1-4H3,(H6-,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid has a molecular weight of 1141.27 g/mol, XLogP of 5.33, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123966053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).