5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine

C30H57NS — CID 146358934

IUPAC5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
SMILESC=C(C)CCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H57NS/c1-24(2)13-10-14-26(5)15-11-16-27(6)17-12-18-28(7)21-22-32-23-30(9)31-29(8)20-19-25(3)4/h21,24,26-27,30-31H,3,8,10-20,22-23H2,1-2,4-7,9H3/b28-21+
InChIKeyIGFJNSHHMXZDGJ-SGWCAAJKSA-N
MW463.86 g/mol
LogP9.95
Rot. Bonds21

About 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine

5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine (PubChem CID 146358934) has the molecular formula C30H57NS and a molecular weight of 463.86 g/mol. Its IUPAC name is 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine.

Molecular Properties

Compound Name5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
PubChem CID146358934
Molecular FormulaC30H57NS
Molecular Weight463.86 g/mol
Exact Mass463.42
IUPAC Name5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
SMILESC=C(C)CCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H57NS/c1-24(2)13-10-14-26(5)15-11-16-27(6)17-12-18-28(7)21-22-32-23-30(9)31-29(8)20-19-25(3)4/h21,24,26-27,30-31H,3,8,10-20,22-23H2,1-2,4-7,9H3/b28-21+
InChIKeyIGFJNSHHMXZDGJ-SGWCAAJKSA-N
XLogP9.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.86
LogP ≤ 59.95
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-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
The IUPAC name of 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine (CID 146358934) is 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine.
What is the SMILES notation for 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
The canonical SMILES for 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine is C=C(C)CCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
The InChIKey is IGFJNSHHMXZDGJ-SGWCAAJKSA-N. The full InChI is InChI=1S/C30H57NS/c1-24(2)13-10-14-26(5)15-11-16-27(6)17-12-18-28(7)21-22-32-23-30(9)31-29(8)20-19-25(3)4/h21,24,26-27,30-31H,3,8,10-20,22-23H2,1-2,4-7,9H3/b28-21+.
What are the key properties of 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine has a molecular weight of 463.86 g/mol, XLogP of 9.95, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine is sourced from PubChem (CID 146358934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).