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

C45H46N3O17S5+ — CID 136509246

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

6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (PubChem CID 136509246) has the molecular formula C45H46N3O17S5+ and a molecular weight of 1061.20 g/mol. Its IUPAC name is 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 136509246
• Molecular Formula: C45H46N3O17S5+
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.14
• IUPAC Name: 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
• SMILES: CCCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)O)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H45N3O17S5/c1-6-18-47-35-14-11-30-32(21-28(67(54,55)56)23-37(30)69(60,61)62)41(35)44(2,3)39(47)16-9-26(34-13-8-27(25-46-34)43(49)50)10-17-40-45(4,5)42-33-22-29(68(57,58)59)24-38(70(63,64)65)31(33)12-15-36(42)48(40)19-7-20-66(51,52)53/h8-17,21-25H,6-7,18-20H2,1-5H3,(H5-,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: BWGJLUICRNLLIT-UHFFFAOYSA-O
• XLogP: 6.46
• TPSA: 328.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.20
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (CID 136509246) is 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is CCCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)O)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

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

The InChIKey is BWGJLUICRNLLIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H45N3O17S5/c1-6-18-47-35-14-11-30-32(21-28(67(54,55)56)23-37(30)69(60,61)62)41(35)44(2,3)39(47)16-9-26(34-13-8-27(25-46-34)43(49)50)10-17-40-45(4,5)42-33-22-29(68(57,58)59)24-38(70(63,64)65)31(33)12-15-36(42)48(40)19-7-20-66(51,52)53/h8-17,21-25H,6-7,18-20H2,1-5H3,(H5-,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1.

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

6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid has a molecular weight of 1061.20 g/mol, XLogP of 6.46, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 136509246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).