(Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine

C36H72N2S — CID 87353371

IUPAC(Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(N)SC(N)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H72N2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3/b19-17-,20-18-
InChIKeyUBTJYLXOYWJXRV-CLFAGFIQSA-N
MW565.05 g/mol
LogP12.36
Rot. Bonds32

About (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine

(Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine (PubChem CID 87353371) has the molecular formula C36H72N2S and a molecular weight of 565.05 g/mol. Its IUPAC name is (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine
PubChem CID87353371
Molecular FormulaC36H72N2S
Molecular Weight565.05 g/mol
Exact Mass564.54
IUPAC Name(Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(N)SC(N)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H72N2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3/b19-17-,20-18-
InChIKeyUBTJYLXOYWJXRV-CLFAGFIQSA-N
XLogP12.36
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine?
The IUPAC name of (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine (CID 87353371) is (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine.
What is the SMILES notation for (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine?
The canonical SMILES for (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine is CCCCCCCC/C=C\CCCCCCCC(N)SC(N)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine?
The InChIKey is UBTJYLXOYWJXRV-CLFAGFIQSA-N. The full InChI is InChI=1S/C36H72N2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine?
(Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine has a molecular weight of 565.05 g/mol, XLogP of 12.36, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(Z)-1-aminooctadec-9-enyl]sulfanyloctadec-9-en-1-amine is sourced from PubChem (CID 87353371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).