2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine

C20H38N2S — CID 139325600

IUPAC2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine
SMILESC=C/C=C(\NC(C)CNC(C)CCC)C1CCC(CSC)CC1
InChIInChI=1S/C20H38N2S/c1-6-8-16(3)21-14-17(4)22-20(9-7-2)19-12-10-18(11-13-19)15-23-5/h7,9,16-19,21-22H,2,6,8,10-15H2,1,3-5H3/b20-9-
InChIKeyNMDHYRNEQOGWKZ-UKWGHVSLSA-N
MW338.61 g/mol
LogP4.98
Rot. Bonds11

About 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine

2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine (PubChem CID 139325600) has the molecular formula C20H38N2S and a molecular weight of 338.61 g/mol. Its IUPAC name is 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine
PubChem CID139325600
Molecular FormulaC20H38N2S
Molecular Weight338.61 g/mol
Exact Mass338.28
IUPAC Name2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine
SMILESC=C/C=C(\NC(C)CNC(C)CCC)C1CCC(CSC)CC1
InChIInChI=1S/C20H38N2S/c1-6-8-16(3)21-14-17(4)22-20(9-7-2)19-12-10-18(11-13-19)15-23-5/h7,9,16-19,21-22H,2,6,8,10-15H2,1,3-5H3/b20-9-
InChIKeyNMDHYRNEQOGWKZ-UKWGHVSLSA-N
XLogP4.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine?
The IUPAC name of 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine (CID 139325600) is 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine is C=C/C=C(\NC(C)CNC(C)CCC)C1CCC(CSC)CC1.
What is the InChIKey of 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine?
The InChIKey is NMDHYRNEQOGWKZ-UKWGHVSLSA-N. The full InChI is InChI=1S/C20H38N2S/c1-6-8-16(3)21-14-17(4)22-20(9-7-2)19-12-10-18(11-13-19)15-23-5/h7,9,16-19,21-22H,2,6,8,10-15H2,1,3-5H3/b20-9-.
What are the key properties of 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine?
2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine has a molecular weight of 338.61 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine is sourced from PubChem (CID 139325600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).