N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine

C41H70N4S2 — CID 144977010

About N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine

N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine (PubChem CID 144977010) has the molecular formula C41H70N4S2 and a molecular weight of 683.17 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine
• PubChem CID: 144977010
• Molecular Formula: C41H70N4S2
• Molecular Weight: 683.17 g/mol
• Exact Mass: 682.50
• IUPAC Name: N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine
• SMILES: CCCCN(CCNCCSCc1ccccc1)C1CCCC1.CCCCN(CCNCCSCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H36N2S.C20H34N2S/c1-2-3-16-23(21-12-8-5-9-13-21)17-14-22-15-18-24-19-20-10-6-4-7-11-20;1-2-3-15-22(20-11-7-8-12-20)16-13-21-14-17-23-18-19-9-5-4-6-10-19/h4,6-7,10-11,21-22H,2-3,5,8-9,12-19H2,1H3;4-6,9-10,20-21H,2-3,7-8,11-18H2,1H3
• InChIKey: HIURXZNHHKDLFT-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.17
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine?

The IUPAC name of N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine (CID 144977010) is N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine.

What is the SMILES notation for N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine?

The canonical SMILES for N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine is CCCCN(CCNCCSCc1ccccc1)C1CCCC1.CCCCN(CCNCCSCc1ccccc1)C1CCCCC1.

What is the InChIKey of N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine?

The InChIKey is HIURXZNHHKDLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2S.C20H34N2S/c1-2-3-16-23(21-12-8-5-9-13-21)17-14-22-15-18-24-19-20-10-6-4-7-11-20;1-2-3-15-22(20-11-7-8-12-20)16-13-21-14-17-23-18-19-9-5-4-6-10-19/h4,6-7,10-11,21-22H,2-3,5,8-9,12-19H2,1H3;4-6,9-10,20-21H,2-3,7-8,11-18H2,1H3.

What are the key properties of N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine?

N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine has a molecular weight of 683.17 g/mol, XLogP of 9.50, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine is sourced from PubChem (CID 144977010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).