N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide

C32H50N4 — CID 145358577

About N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide

N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide (PubChem CID 145358577) has the molecular formula C32H50N4 and a molecular weight of 490.78 g/mol. Its IUPAC name is N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide
• PubChem CID: 145358577
• Molecular Formula: C32H50N4
• Molecular Weight: 490.78 g/mol
• Exact Mass: 490.40
• IUPAC Name: N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide
• SMILES: CC[C@H]1CC2C3CC[C@H](CC/C=C/c4ccc(/C(=N/N)NN)cc4)C3(C)CC[C@@H]2C2(C)CCCCC12
• InChI: InChI=1S/C32H50N4/c1-4-23-21-26-28-17-16-25(10-6-5-9-22-12-14-24(15-13-22)30(35-33)36-34)31(28,2)20-18-29(26)32(3)19-8-7-11-27(23)32/h5,9,12-15,23,25-29H,4,6-8,10-11,16-21,33-34H2,1-3H3,(H,35,36)/b9-5+/t23-,25-,26?,27?,28?,29-,31?,32?/m0/s1
• InChIKey: BRNNKBDFOPRRCP-GTQNZIEDSA-N
• XLogP: 7.25
• TPSA: 76.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.78
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide?

The IUPAC name of N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide (CID 145358577) is N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide.

What is the SMILES notation for N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide?

The canonical SMILES for N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide is CC[C@H]1CC2C3CC[C@H](CC/C=C/c4ccc(/C(=N/N)NN)cc4)C3(C)CC[C@@H]2C2(C)CCCCC12.

What is the InChIKey of N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide?

The InChIKey is BRNNKBDFOPRRCP-GTQNZIEDSA-N. The full InChI is InChI=1S/C32H50N4/c1-4-23-21-26-28-17-16-25(10-6-5-9-22-12-14-24(15-13-22)30(35-33)36-34)31(28,2)20-18-29(26)32(3)19-8-7-11-27(23)32/h5,9,12-15,23,25-29H,4,6-8,10-11,16-21,33-34H2,1-3H3,(H,35,36)/b9-5+/t23-,25-,26?,27?,28?,29-,31?,32?/m0/s1.

What are the key properties of N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide?

N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide has a molecular weight of 490.78 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 145358577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).