N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide

C55H65N4O8S2+ — CID 59399972

About N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide

N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide (PubChem CID 59399972) has the molecular formula C55H65N4O8S2+ and a molecular weight of 974.28 g/mol. Its IUPAC name is N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide
• PubChem CID: 59399972
• Molecular Formula: C55H65N4O8S2+
• Molecular Weight: 974.28 g/mol
• Exact Mass: 973.42
• IUPAC Name: N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide
• SMILES: CC(C)(C)C(=O)CCCCCNC(=O)c1ccc(C(=C\C=C2\N(CCCSOOO)c3ccc4ccccc4c3C2(C)C)/C=C/C2=[N+](CCCSOOO)c3ccc4ccccc4c3C2(C)C)nc1
• InChI: InChI=1S/C55H64N4O8S2/c1-53(2,3)49(60)21-9-8-14-32-56-52(61)41-22-27-44(57-37-41)40(25-30-47-54(4,5)50-42-19-12-10-17-38(42)23-28-45(50)58(47)33-15-35-68-66-64-62)26-31-48-55(6,7)51-43-20-13-11-18-39(43)24-29-46(51)59(48)34-16-36-69-67-65-63/h10-13,17-20,22-31,37H,8-9,14-16,21,32-36H2,1-7H3,(H2-,56,61,62,63)/p+1
• InChIKey: SGMFSLNJWCVTNK-UHFFFAOYSA-O
• XLogP: 12.91
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.28
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide (CID 59399972) is N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide is CC(C)(C)C(=O)CCCCCNC(=O)c1ccc(C(=C\C=C2\N(CCCSOOO)c3ccc4ccccc4c3C2(C)C)/C=C/C2=[N+](CCCSOOO)c3ccc4ccccc4c3C2(C)C)nc1.

What is the InChIKey of N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide?

The InChIKey is SGMFSLNJWCVTNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H64N4O8S2/c1-53(2,3)49(60)21-9-8-14-32-56-52(61)41-22-27-44(57-37-41)40(25-30-47-54(4,5)50-42-19-12-10-17-38(42)23-28-45(50)58(47)33-15-35-68-66-64-62)26-31-48-55(6,7)51-43-20-13-11-18-39(43)24-29-46(51)59(48)34-16-36-69-67-65-63/h10-13,17-20,22-31,37H,8-9,14-16,21,32-36H2,1-7H3,(H2-,56,61,62,63)/p+1.

What are the key properties of N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide?

N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide has a molecular weight of 974.28 g/mol, XLogP of 12.91, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59399972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).