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

C61H65N4O15S5-3 — CID 72582026

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

2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 72582026) has the molecular formula C61H65N4O15S5-3 and a molecular weight of 1254.54 g/mol. Its IUPAC name is 2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 72582026
• Molecular Formula: C61H65N4O15S5-3
• Molecular Weight: 1254.54 g/mol
• Exact Mass: 1253.31
• IUPAC Name: 2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate
• SMILES: CN(CCCC(=O)N1CCC(c2ccccc2)(c2ccccc2)CC1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)[O-])C(=CC=CC=CC1=[N+](CCCSOO[O-])c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)C3(C)C
• InChI: InChI=1S/C61H68N4O15S5/c1-59(2)54(25-13-8-14-26-55-60(3,4)58-49-41-45(84(73,74)75)42-53(85(76,77)78)47(49)29-31-51(58)64(55)35-17-39-81-80-79-67)65(36-18-40-82(68,69)70)50-30-28-46-48(57(50)59)23-15-24-52(46)83(71,72)62(5)34-16-27-56(66)63-37-32-61(33-38-63,43-19-9-6-10-20-43)44-21-11-7-12-22-44/h6-15,19-26,28-31,41-42H,16-18,27,32-40H2,1-5H3,(H3-,67,68,69,70,73,74,75,76,77,78)/p-3
• InChIKey: RFPUGVSHLTWVPF-UHFFFAOYSA-K
• XLogP: 8.18
• TPSA: 277.06 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.54
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of 2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate (CID 72582026) is 2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate.

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

The canonical SMILES for 2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate is CN(CCCC(=O)N1CCC(c2ccccc2)(c2ccccc2)CC1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)[O-])C(=CC=CC=CC1=[N+](CCCSOO[O-])c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)C3(C)C.

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

The InChIKey is RFPUGVSHLTWVPF-UHFFFAOYSA-K. The full InChI is InChI=1S/C61H68N4O15S5/c1-59(2)54(25-13-8-14-26-55-60(3,4)58-49-41-45(84(73,74)75)42-53(85(76,77)78)47(49)29-31-51(58)64(55)35-17-39-81-80-79-67)65(36-18-40-82(68,69)70)50-30-28-46-48(57(50)59)23-15-24-52(46)83(71,72)62(5)34-16-27-56(66)63-37-32-61(33-38-63,43-19-9-6-10-20-43)44-21-11-7-12-22-44/h6-15,19-26,28-31,41-42H,16-18,27,32-40H2,1-5H3,(H3-,67,68,69,70,73,74,75,76,77,78)/p-3.

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

2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 1254.54 g/mol, XLogP of 8.18, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 72582026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).