(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

C27H47N — CID 18603421

About (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (PubChem CID 18603421) has the molecular formula C27H47N and a molecular weight of 385.68 g/mol. Its IUPAC name is (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
• PubChem CID: 18603421
• Molecular Formula: C27H47N
• Molecular Weight: 385.68 g/mol
• Exact Mass: 385.37
• IUPAC Name: (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
• SMILES: CCCCCCC1CCC([C@H]2CC[C@@H]3C[C@](C#N)(CCCC)CC[C@@H]3C2)CC1
• InChI: InChI=1S/C27H47N/c1-3-5-7-8-9-22-10-12-23(13-11-22)24-14-15-26-20-27(21-28,17-6-4-2)18-16-25(26)19-24/h22-26H,3-20H2,1-2H3/t22?,23?,24-,25+,26+,27-/m0/s1
• InChIKey: ZTAULBGFGDJIOS-YBKFAXIASA-N
• XLogP: 8.68
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.68
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

The IUPAC name of (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (CID 18603421) is (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

What is the SMILES notation for (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

The canonical SMILES for (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is CCCCCCC1CCC([C@H]2CC[C@@H]3C[C@](C#N)(CCCC)CC[C@@H]3C2)CC1.

What is the InChIKey of (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

The InChIKey is ZTAULBGFGDJIOS-YBKFAXIASA-N. The full InChI is InChI=1S/C27H47N/c1-3-5-7-8-9-22-10-12-23(13-11-22)24-14-15-26-20-27(21-28,17-6-4-2)18-16-25(26)19-24/h22-26H,3-20H2,1-2H3/t22?,23?,24-,25+,26+,27-/m0/s1.

What are the key properties of (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 385.68 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 18603421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).