3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium

C46H64ClN6O7S2+ — CID 10056621

About 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium

3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium (PubChem CID 10056621) has the molecular formula C46H64ClN6O7S2+ and a molecular weight of 912.64 g/mol. Its IUPAC name is 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium
• PubChem CID: 10056621
• Molecular Formula: C46H64ClN6O7S2+
• Molecular Weight: 912.64 g/mol
• Exact Mass: 911.40
• IUPAC Name: 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium
• SMILES: CN(CCCl)c1ccc(CNCCC[N+](C)(C)CCCNC(=O)CCCCN2/C(=C/C=C/C3=Nc4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)cc1
• InChI: InChI=1S/C46H63ClN6O7S2/c1-45(2)38-31-36(61(55,56)57)20-22-40(38)50-42(45)13-10-14-43-46(3,4)39-32-37(62(58,59)60)21-23-41(39)52(43)27-9-8-15-44(54)49-26-12-30-53(6,7)29-11-25-48-33-34-16-18-35(19-17-34)51(5)28-24-47/h10,13-14,16-23,31-32,48H,8-9,11-12,15,24-30,33H2,1-7H3,(H2-,49,54,55,56,57,58,59,60)/p+1/b13-10+,43-14+
• InChIKey: UQGOIIAOLPESOM-TXHMPOGJSA-O
• XLogP: 7.39
• TPSA: 168.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.64
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium?

The IUPAC name of 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium (CID 10056621) is 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium.

What is the SMILES notation for 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium?

The canonical SMILES for 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium is CN(CCCl)c1ccc(CNCCC[N+](C)(C)CCCNC(=O)CCCCN2/C(=C/C=C/C3=Nc4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)cc1.

What is the InChIKey of 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium?

The InChIKey is UQGOIIAOLPESOM-TXHMPOGJSA-O. The full InChI is InChI=1S/C46H63ClN6O7S2/c1-45(2)38-31-36(61(55,56)57)20-22-40(38)50-42(45)13-10-14-43-46(3,4)39-32-37(62(58,59)60)21-23-41(39)52(43)27-9-8-15-44(54)49-26-12-30-53(6,7)29-11-25-48-33-34-16-18-35(19-17-34)51(5)28-24-47/h10,13-14,16-23,31-32,48H,8-9,11-12,15,24-30,33H2,1-7H3,(H2-,49,54,55,56,57,58,59,60)/p+1/b13-10+,43-14+.

What are the key properties of 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium?

3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium has a molecular weight of 912.64 g/mol, XLogP of 7.39, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl-[3-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-5-sulfoindol-2-yl)prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]pentanoylamino]propyl]-dimethylazanium is sourced from PubChem (CID 10056621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).