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

C39H75NS — CID 137473818

IUPAC(9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H75NS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3)37-39-41-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21H,4-11,13,15-17,22-39H2,1-3H3/b14-12-,20-18-,21-19-
InChIKeyDHYJTCXEPURSOH-ATEMJZPOSA-N
MW590.10 g/mol
LogP13.50
Rot. Bonds34

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

(9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine (PubChem CID 137473818) has the molecular formula C39H75NS and a molecular weight of 590.10 g/mol. Its IUPAC name is (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
PubChem CID137473818
Molecular FormulaC39H75NS
Molecular Weight590.10 g/mol
Exact Mass589.56
IUPAC Name(9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H75NS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3)37-39-41-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21H,4-11,13,15-17,22-39H2,1-3H3/b14-12-,20-18-,21-19-
InChIKeyDHYJTCXEPURSOH-ATEMJZPOSA-N
XLogP13.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 513.50
H-Bond Donors ≤ 50
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-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine (CID 137473818) is (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The InChIKey is DHYJTCXEPURSOH-ATEMJZPOSA-N. The full InChI is InChI=1S/C39H75NS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3)37-39-41-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21H,4-11,13,15-17,22-39H2,1-3H3/b14-12-,20-18-,21-19-.
What are the key properties of (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
(9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine has a molecular weight of 590.10 g/mol, XLogP of 13.50, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 137473818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).