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

C29H55NS — CID 146358976

IUPACN-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C29H55NS/c1-9-10-20-28(7)30-29(8)23-31-22-21-27(6)19-13-18-26(5)17-12-16-25(4)15-11-14-24(2)3/h9,21,24-26,29-30H,1,7,10-20,22-23H2,2-6,8H3/b27-21+
InChIKeyHVXAYCJABIJKRD-SZXQPVLSSA-N
MW449.83 g/mol
LogP9.56
Rot. Bonds21

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

N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine (PubChem CID 146358976) has the molecular formula C29H55NS and a molecular weight of 449.83 g/mol. Its IUPAC name is N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
PubChem CID146358976
Molecular FormulaC29H55NS
Molecular Weight449.83 g/mol
Exact Mass449.41
IUPAC NameN-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C29H55NS/c1-9-10-20-28(7)30-29(8)23-31-22-21-27(6)19-13-18-26(5)17-12-16-25(4)15-11-14-24(2)3/h9,21,24-26,29-30H,1,7,10-20,22-23H2,2-6,8H3/b27-21+
InChIKeyHVXAYCJABIJKRD-SZXQPVLSSA-N
XLogP9.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 59.56
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 N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
The IUPAC name of N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine (CID 146358976) is 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 N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
The canonical SMILES for N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine is C=CCCC(=C)NC(C)CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
The InChIKey is HVXAYCJABIJKRD-SZXQPVLSSA-N. The full InChI is InChI=1S/C29H55NS/c1-9-10-20-28(7)30-29(8)23-31-22-21-27(6)19-13-18-26(5)17-12-16-25(4)15-11-14-24(2)3/h9,21,24-26,29-30H,1,7,10-20,22-23H2,2-6,8H3/b27-21+.
What are the key properties of N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine has a molecular weight of 449.83 g/mol, XLogP of 9.56, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine is sourced from PubChem (CID 146358976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).