N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine

C34H59NS — CID 137428852

About N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine

N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine (PubChem CID 137428852) has the molecular formula C34H59NS and a molecular weight of 513.92 g/mol. Its IUPAC name is N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine.

Molecular Properties

• Compound Name: N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine
• PubChem CID: 137428852
• Molecular Formula: C34H59NS
• Molecular Weight: 513.92 g/mol
• Exact Mass: 513.44
• IUPAC Name: N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine
• SMILES: CCC(CCCNC(CCC(C)(C)C)=C1CC1)SCCCCC(CC)(C1=CC=CCC1CC)C1CC1
• InChI: InChI=1S/C34H59NS/c1-7-27-15-10-11-17-31(27)34(9-3,29-20-21-29)23-12-13-26-36-30(8-2)16-14-25-35-32(28-18-19-28)22-24-33(4,5)6/h10-11,17,27,29-30,35H,7-9,12-16,18-26H2,1-6H3
• InChIKey: OORCYBKXWYZBFC-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.92
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine?

The IUPAC name of N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine (CID 137428852) is N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine.

What is the SMILES notation for N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine?

The canonical SMILES for N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine is CCC(CCCNC(CCC(C)(C)C)=C1CC1)SCCCCC(CC)(C1=CC=CCC1CC)C1CC1.

What is the InChIKey of N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine?

The InChIKey is OORCYBKXWYZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NS/c1-7-27-15-10-11-17-31(27)34(9-3,29-20-21-29)23-12-13-26-36-30(8-2)16-14-25-35-32(28-18-19-28)22-24-33(4,5)6/h10-11,17,27,29-30,35H,7-9,12-16,18-26H2,1-6H3.

What are the key properties of N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine?

N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine has a molecular weight of 513.92 g/mol, XLogP of 10.63, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine is sourced from PubChem (CID 137428852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).