bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate

C64H118N4O6S — CID 18654664

About bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate

bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate (PubChem CID 18654664) has the molecular formula C64H118N4O6S and a molecular weight of 1071.74 g/mol. Its IUPAC name is bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate.

Molecular Properties

• Compound Name: bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate
• PubChem CID: 18654664
• Molecular Formula: C64H118N4O6S
• Molecular Weight: 1071.74 g/mol
• Exact Mass: 1070.88
• IUPAC Name: bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate
• SMILES: CCC[N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.CCC[N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C32H58N2O.H2O4S/c2*1-7-22-34(5,6)23-10-21-33-30(35)17-12-24(2)27-15-16-28-26-14-13-25-11-8-9-19-31(25,3)29(26)18-20-32(27,28)4;1-5(2,3)4/h2*24-29H,7-23H2,1-6H3;(H2,1,2,3,4)/t2*24-,25?,26?,27-,28?,29?,31+,32-;/m11./s1
• InChIKey: KFTXLCFLLJJKDV-MIZGAPEYSA-N
• XLogP: 13.55
• TPSA: 138.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.74
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate?

The IUPAC name of bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate (CID 18654664) is bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate.

What is the SMILES notation for bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate?

The canonical SMILES for bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate is CCC[N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.CCC[N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.O=S(=O)([O-])[O-].

What is the InChIKey of bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate?

The InChIKey is KFTXLCFLLJJKDV-MIZGAPEYSA-N. The full InChI is InChI=1S/2C32H58N2O.H2O4S/c2*1-7-22-34(5,6)23-10-21-33-30(35)17-12-24(2)27-15-16-28-26-14-13-25-11-8-9-19-31(25,3)29(26)18-20-32(27,28)4;1-5(2,3)4/h2*24-29H,7-23H2,1-6H3;(H2,1,2,3,4)/t2*24-,25?,26?,27-,28?,29?,31+,32-;/m11./s1.

What are the key properties of bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate?

bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate has a molecular weight of 1071.74 g/mol, XLogP of 13.55, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate is sourced from PubChem (CID 18654664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).