butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium

C33H61N2O4+ — CID 58196110

About butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium

butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium (PubChem CID 58196110) has the molecular formula C33H61N2O4+ and a molecular weight of 549.86 g/mol. Its IUPAC name is butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium.

Molecular Properties

• Compound Name: butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium
• PubChem CID: 58196110
• Molecular Formula: C33H61N2O4+
• Molecular Weight: 549.86 g/mol
• Exact Mass: 549.46
• IUPAC Name: butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium
• SMILES: CCCC[N+](C)(C)CCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C33H60N2O4/c1-7-8-17-35(5,6)18-9-16-34-30(39)13-10-22(2)25-11-12-26-31-27(21-29(38)33(25,26)4)32(3)15-14-24(36)19-23(32)20-28(31)37/h22-29,31,36-38H,7-21H2,1-6H3/p+1
• InChIKey: BFVWEKZTOLQSLV-UHFFFAOYSA-O
• XLogP: 4.75
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.86
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium?

The IUPAC name of butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium (CID 58196110) is butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium.

What is the SMILES notation for butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium?

The canonical SMILES for butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium is CCCC[N+](C)(C)CCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium?

The InChIKey is BFVWEKZTOLQSLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H60N2O4/c1-7-8-17-35(5,6)18-9-16-34-30(39)13-10-22(2)25-11-12-26-31-27(21-29(38)33(25,26)4)32(3)15-14-24(36)19-23(32)20-28(31)37/h22-29,31,36-38H,7-21H2,1-6H3/p+1.

What are the key properties of butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium?

butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium has a molecular weight of 549.86 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium is sourced from PubChem (CID 58196110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).