2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium

C34H61N5O3+2 — CID 176614906

About 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium

2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium (PubChem CID 176614906) has the molecular formula C34H61N5O3+2 and a molecular weight of 587.89 g/mol. Its IUPAC name is 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium
• PubChem CID: 176614906
• Molecular Formula: C34H61N5O3+2
• Molecular Weight: 587.89 g/mol
• Exact Mass: 587.48
• IUPAC Name: 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium
• SMILES: C/C(=N\OC(=O)N(CCNCC[N+](C)(C)C)CC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H61N5O3/c1-25(36-42-32(41)37(21-23-39(7,8)9)20-18-35-19-22-38(4,5)6)29-12-13-30-28-11-10-26-24-27(40)14-16-33(26,2)31(28)15-17-34(29,30)3/h24,28-31,35H,10-23H2,1-9H3/q+2/b36-25+/t28-,29+,30-,31-,33-,34+/m0/s1
• InChIKey: ROPFBFMIYNNJMX-IKYXMIOFSA-N
• XLogP: 4.95
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.89
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium?

The IUPAC name of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium (CID 176614906) is 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium is C/C(=N\OC(=O)N(CCNCC[N+](C)(C)C)CC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium?

The InChIKey is ROPFBFMIYNNJMX-IKYXMIOFSA-N. The full InChI is InChI=1S/C34H61N5O3/c1-25(36-42-32(41)37(21-23-39(7,8)9)20-18-35-19-22-38(4,5)6)29-12-13-30-28-11-10-26-24-27(40)14-16-33(26,2)31(28)15-17-34(29,30)3/h24,28-31,35H,10-23H2,1-9H3/q+2/b36-25+/t28-,29+,30-,31-,33-,34+/m0/s1.

What are the key properties of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium?

2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium has a molecular weight of 587.89 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 176614906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).