2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid

C46H48N3O14S4+ — CID 136620473

About 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid

2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid (PubChem CID 136620473) has the molecular formula C46H48N3O14S4+ and a molecular weight of 995.16 g/mol. Its IUPAC name is 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid
• PubChem CID: 136620473
• Molecular Formula: C46H48N3O14S4+
• Molecular Weight: 995.16 g/mol
• Exact Mass: 994.20
• IUPAC Name: 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid
• SMILES: CCCC[N+]1=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)c2cc(C(=O)O)ccn2)C(C)(C)c2c1ccc1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H47N3O14S4/c1-6-7-21-48-37-15-10-28-9-13-31(65(55,56)57)25-34(28)42(37)45(2,3)40(48)17-11-29(36-24-30(44(50)51)19-20-47-36)12-18-41-46(4,5)43-35-26-32(66(58,59)60)27-39(67(61,62)63)33(35)14-16-38(43)49(41)22-8-23-64(52,53)54/h9-20,24-27H,6-8,21-23H2,1-5H3,(H4-,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: QQNYIAJOLSHAEL-UHFFFAOYSA-O
• XLogP: 7.60
• TPSA: 273.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.16
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid?

The IUPAC name of 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid (CID 136620473) is 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid.

What is the SMILES notation for 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid?

The canonical SMILES for 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid is CCCC[N+]1=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)c2cc(C(=O)O)ccn2)C(C)(C)c2c1ccc1ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid?

The InChIKey is QQNYIAJOLSHAEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H47N3O14S4/c1-6-7-21-48-37-15-10-28-9-13-31(65(55,56)57)25-34(28)42(37)45(2,3)40(48)17-11-29(36-24-30(44(50)51)19-20-47-36)12-18-41-46(4,5)43-35-26-32(66(58,59)60)27-39(67(61,62)63)33(35)14-16-38(43)49(41)22-8-23-64(52,53)54/h9-20,24-27H,6-8,21-23H2,1-5H3,(H4-,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid?

2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid has a molecular weight of 995.16 g/mol, XLogP of 7.60, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5E)-1-(3-butyl-1,1-dimethyl-8-sulfobenzo[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-4-carboxylic acid is sourced from PubChem (CID 136620473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).