(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine

C38H73NS — CID 137473814

IUPAC(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H73NS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-36-38-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,39H,3-10,12,14-16,21-38H2,1-2H3/b13-11-,19-17-,20-18-
InChIKeyYEHYMRZRGGXSNB-LTEAFHAISA-N
MW576.08 g/mol
LogP13.16
Rot. Bonds34

About (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine

(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine (PubChem CID 137473814) has the molecular formula C38H73NS and a molecular weight of 576.08 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
PubChem CID137473814
Molecular FormulaC38H73NS
Molecular Weight576.08 g/mol
Exact Mass575.55
IUPAC Name(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H73NS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-36-38-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,39H,3-10,12,14-16,21-38H2,1-2H3/b13-11-,19-17-,20-18-
InChIKeyYEHYMRZRGGXSNB-LTEAFHAISA-N
XLogP13.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 513.16
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 (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine (CID 137473814) is (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCNCCSCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The InChIKey is YEHYMRZRGGXSNB-LTEAFHAISA-N. The full InChI is InChI=1S/C38H73NS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-36-38-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,39H,3-10,12,14-16,21-38H2,1-2H3/b13-11-,19-17-,20-18-.
What are the key properties of (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine has a molecular weight of 576.08 g/mol, XLogP of 13.16, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 137473814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).