imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium

C29H47N2O+ — CID 6332201

About imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium

imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium (PubChem CID 6332201) has the molecular formula C29H47N2O+ and a molecular weight of 439.71 g/mol. Its IUPAC name is imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium.

Molecular Properties

• Compound Name: imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium
• PubChem CID: 6332201
• Molecular Formula: C29H47N2O+
• Molecular Weight: 439.71 g/mol
• Exact Mass: 439.37
• IUPAC Name: imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4C(C)(C)C(=O)C(=[N+]=N)CC4(C)C3CCC12C
• InChI: InChI=1S/C29H47N2O/c1-18(2)9-8-10-19(3)21-12-13-22-20-11-14-25-27(4,5)26(32)24(31-30)17-29(25,7)23(20)15-16-28(21,22)6/h14,18-23,30H,8-13,15-17H2,1-7H3/q+1
• InChIKey: JPMQLGQIPDVRIL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 55.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.71
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium?

The IUPAC name of imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium (CID 6332201) is imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium.

What is the SMILES notation for imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium?

The canonical SMILES for imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium is CC(C)CCCC(C)C1CCC2C3CC=C4C(C)(C)C(=O)C(=[N+]=N)CC4(C)C3CCC12C.

What is the InChIKey of imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium?

The InChIKey is JPMQLGQIPDVRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2O/c1-18(2)9-8-10-19(3)21-12-13-22-20-11-14-25-27(4,5)26(32)24(31-30)17-29(25,7)23(20)15-16-28(21,22)6/h14,18-23,30H,8-13,15-17H2,1-7H3/q+1.

What are the key properties of imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium?

imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium has a molecular weight of 439.71 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for imino-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-3-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]azanium is sourced from PubChem (CID 6332201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).