2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate

C60H66N4O12S4-2 — CID 72582030

About 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate

2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate (PubChem CID 72582030) has the molecular formula C60H66N4O12S4-2 and a molecular weight of 1163.47 g/mol. Its IUPAC name is 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate
• PubChem CID: 72582030
• Molecular Formula: C60H66N4O12S4-2
• Molecular Weight: 1163.47 g/mol
• Exact Mass: 1162.36
• IUPAC Name: 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])cc2c3c(ccc12)[N+](CCCSOO[O-])=C(C=CC=CC=C1N(CCCS(=O)(=O)[O-])c2ccc4c(S(=O)(=O)N(C)CCCC(=O)NCCC(c5ccccc5)c5ccccc5)cccc4c2C1(C)C)C3(C)C
• InChI: InChI=1S/C60H68N4O12S4/c1-42-40-45(80(72,73)74)41-50-46(42)29-31-52-58(50)60(4,5)55(63(52)36-18-38-77-76-75-66)27-15-9-14-26-54-59(2,3)57-49-24-16-25-53(48(49)30-32-51(57)64(54)37-19-39-78(67,68)69)79(70,71)62(6)35-17-28-56(65)61-34-33-47(43-20-10-7-11-21-43)44-22-12-8-13-23-44/h7-16,20-27,29-32,40-41,47H,17-19,28,33-39H2,1-6H3,(H3-,61,65,66,67,68,69,72,73,74)/p-2
• InChIKey: UPKBYQDPBJGCRA-UHFFFAOYSA-L
• XLogP: 9.31
• TPSA: 228.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.47
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate?

The IUPAC name of 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate (CID 72582030) is 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate.

What is the SMILES notation for 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate?

The canonical SMILES for 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate is Cc1cc(S(=O)(=O)[O-])cc2c3c(ccc12)[N+](CCCSOO[O-])=C(C=CC=CC=C1N(CCCS(=O)(=O)[O-])c2ccc4c(S(=O)(=O)N(C)CCCC(=O)NCCC(c5ccccc5)c5ccccc5)cccc4c2C1(C)C)C3(C)C.

What is the InChIKey of 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate?

The InChIKey is UPKBYQDPBJGCRA-UHFFFAOYSA-L. The full InChI is InChI=1S/C60H68N4O12S4/c1-42-40-45(80(72,73)74)41-50-46(42)29-31-52-58(50)60(4,5)55(63(52)36-18-38-77-76-75-66)27-15-9-14-26-54-59(2,3)57-49-24-16-25-53(48(49)30-32-51(57)64(54)37-19-39-78(67,68)69)79(70,71)62(6)35-17-28-56(65)61-34-33-47(43-20-10-7-11-21-43)44-22-12-8-13-23-44/h7-16,20-27,29-32,40-41,47H,17-19,28,33-39H2,1-6H3,(H3-,61,65,66,67,68,69,72,73,74)/p-2.

What are the key properties of 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate?

2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate has a molecular weight of 1163.47 g/mol, XLogP of 9.31, 25 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate is sourced from PubChem (CID 72582030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).