N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine

C₁₈H₃₉NS — CID 155023428

About N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine

N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine (PubChem CID 155023428) has the molecular formula C₁₈H₃₉NS and a molecular weight of 301.58 g/mol. Its IUPAC name is N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine
• PubChem CID: 155023428
• Molecular Formula: C₁₈H₃₉NS
• Molecular Weight: 301.58 g/mol
• Exact Mass: 301.28
• IUPAC Name: N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine
• SMILES: CCCN(CCC)CCSCCC(C)CCCC(C)C
• InChI: InChI=1S/C18H39NS/c1-6-12-19(13-7-2)14-16-20-15-11-18(5)10-8-9-17(3)4/h17-18H,6-16H2,1-5H3
• InChIKey: AORXTWWTRYJPPP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	301.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
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-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine?

The IUPAC name of N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine (CID 155023428) is N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine.

What is the SMILES notation for N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine?

The canonical SMILES for N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine is CCCN(CCC)CCSCCC(C)CCCC(C)C.

What is the InChIKey of N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine?

The InChIKey is AORXTWWTRYJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NS/c1-6-12-19(13-7-2)14-16-20-15-11-18(5)10-8-9-17(3)4/h17-18H,6-16H2,1-5H3.

What are the key properties of N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine?

N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine has a molecular weight of 301.58 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 155023428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155023428 — identifiers, structure, computed properties (public domain)

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