6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid

C49H53N4O9S2+ — CID 90227187

About 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid

6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid (PubChem CID 90227187) has the molecular formula C49H53N4O9S2+ and a molecular weight of 906.12 g/mol. Its IUPAC name is 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid
• PubChem CID: 90227187
• Molecular Formula: C49H53N4O9S2+
• Molecular Weight: 906.12 g/mol
• Exact Mass: 905.32
• IUPAC Name: 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid
• SMILES: CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)O)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21
• InChI: InChI=1S/C49H52N4O9S2/c1-7-52-38-25-22-33-35(14-12-16-40(33)63(57,58)59)45(38)48(3,4)42(52)27-20-31(37-24-19-32(30-51-37)47(56)50-29-11-9-10-18-44(54)55)21-28-43-49(5,6)46-36-15-13-17-41(64(60,61)62)34(36)23-26-39(46)53(43)8-2/h12-17,19-28,30H,7-11,18,29H2,1-6H3,(H3-,50,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: ORBKDVFFLSPHQC-UHFFFAOYSA-O
• XLogP: 8.99
• TPSA: 194.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.12
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid (CID 90227187) is 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid is CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)O)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21.

What is the InChIKey of 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The InChIKey is ORBKDVFFLSPHQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H52N4O9S2/c1-7-52-38-25-22-33-35(14-12-16-40(33)63(57,58)59)45(38)48(3,4)42(52)27-20-31(37-24-19-32(30-51-37)47(56)50-29-11-9-10-18-44(54)55)21-28-43-49(5,6)46-36-15-13-17-41(64(60,61)62)34(36)23-26-39(46)53(43)8-2/h12-17,19-28,30H,7-11,18,29H2,1-6H3,(H3-,50,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid has a molecular weight of 906.12 g/mol, XLogP of 8.99, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl)-5-(3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 90227187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).