5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine

C31H59NS — CID 134568497

IUPAC5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
SMILESC=C(CC)CCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H59NS/c1-10-26(4)20-21-30(8)32-31(9)24-33-23-22-29(7)19-13-18-28(6)17-12-16-27(5)15-11-14-25(2)3/h22,25,27-28,31-32H,4,8,10-21,23-24H2,1-3,5-7,9H3/b29-22+
InChIKeyMWDOHRPOMFSZIL-QUPMIFSKSA-N
MW477.89 g/mol
LogP10.34
Rot. Bonds22

About 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine

5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine (PubChem CID 134568497) has the molecular formula C31H59NS and a molecular weight of 477.89 g/mol. Its IUPAC name is 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine.

Molecular Properties

Compound Name5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
PubChem CID134568497
Molecular FormulaC31H59NS
Molecular Weight477.89 g/mol
Exact Mass477.44
IUPAC Name5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
SMILESC=C(CC)CCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H59NS/c1-10-26(4)20-21-30(8)32-31(9)24-33-23-22-29(7)19-13-18-28(6)17-12-16-27(5)15-11-14-25(2)3/h22,25,27-28,31-32H,4,8,10-21,23-24H2,1-3,5-7,9H3/b29-22+
InChIKeyMWDOHRPOMFSZIL-QUPMIFSKSA-N
XLogP10.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.89
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine?
The IUPAC name of 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine (CID 134568497) is 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine.
What is the SMILES notation for 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine?
The canonical SMILES for 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine is C=C(CC)CCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine?
The InChIKey is MWDOHRPOMFSZIL-QUPMIFSKSA-N. The full InChI is InChI=1S/C31H59NS/c1-10-26(4)20-21-30(8)32-31(9)24-33-23-22-29(7)19-13-18-28(6)17-12-16-27(5)15-11-14-25(2)3/h22,25,27-28,31-32H,4,8,10-21,23-24H2,1-3,5-7,9H3/b29-22+.
What are the key properties of 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine?
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine has a molecular weight of 477.89 g/mol, XLogP of 10.34, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine is sourced from PubChem (CID 134568497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).