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

C38H73NS — CID 155642655

IUPACN-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCNCCSCCCCCCCC/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-KTFJLXBJSA-N
MW576.08 g/mol
LogP13.16
Rot. Bonds34

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

N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine (PubChem CID 155642655) has the molecular formula C38H73NS and a molecular weight of 576.08 g/mol. Its IUPAC name is N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound NameN-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
PubChem CID155642655
Molecular FormulaC38H73NS
Molecular Weight576.08 g/mol
Exact Mass575.55
IUPAC NameN-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCNCCSCCCCCCCC/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-KTFJLXBJSA-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'}

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

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Launch Full Analysis

Related Compounds

N-[2-[2-(octadeca-9,12-dienylamino)ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine
CID 91069123
(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol
CID 139245705
2-Octadec-9-enylsulfanylethanamine
CID 53684951
(Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine
CID 87353371
2-[(Z)-octadec-9-enyl]sulfanylethanamine
CID 88796720
12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol
CID 118073015
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
12-(Octadec-9-enylamino)dodecane-1-thiol
CID 123462088
(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
CID 137473814
2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine
CID 137473817
(9Z,12Z)-N-methyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
CID 137473818
2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanyl-N-[2-[(9Z,12Z)-octadeca-9,12-dienyl]sulfanylethyl]ethanamine
CID 137473888

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The IUPAC name of N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine (CID 155642655) is N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine is CCCCCC=CCC=CCCCCCCCCNCCSCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
The InChIKey is YEHYMRZRGGXSNB-KTFJLXBJSA-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 N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine?
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 N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 155642655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).