(2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine

C25H37N — CID 145443063

About (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine

(2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine (PubChem CID 145443063) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine
• PubChem CID: 145443063
• Molecular Formula: C25H37N
• Molecular Weight: 351.58 g/mol
• Exact Mass: 351.29
• IUPAC Name: (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine
• SMILES: C=C/C=C\C(=N/C)C1=CCC2C3CCC4CC(C)CCC4C3CCC12C
• InChI: InChI=1S/C25H37N/c1-5-6-7-24(26-4)23-13-12-22-21-11-9-18-16-17(2)8-10-19(18)20(21)14-15-25(22,23)3/h5-7,13,17-22H,1,8-12,14-16H2,2-4H3/b7-6-,26-24+
• InChIKey: FYMSCMTYIFIGBU-NSDBJTAGSA-N
• XLogP: 6.62
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.58
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine?

The IUPAC name of (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine (CID 145443063) is (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine.

What is the SMILES notation for (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine?

The canonical SMILES for (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine is C=C/C=C\C(=N/C)C1=CCC2C3CCC4CC(C)CCC4C3CCC12C.

What is the InChIKey of (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine?

The InChIKey is FYMSCMTYIFIGBU-NSDBJTAGSA-N. The full InChI is InChI=1S/C25H37N/c1-5-6-7-24(26-4)23-13-12-22-21-11-9-18-16-17(2)8-10-19(18)20(21)14-15-25(22,23)3/h5-7,13,17-22H,1,8-12,14-16H2,2-4H3/b7-6-,26-24+.

What are the key properties of (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine?

(2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine has a molecular weight of 351.58 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine is sourced from PubChem (CID 145443063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).