2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine

C40H79NS2 — CID 137473817

IUPAC2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCSCCNCCSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H79NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyDBZHKXHZJXKSHK-CLFAGFIQSA-N
MW638.21 g/mol
LogP14.12
Rot. Bonds38

About 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine

2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine (PubChem CID 137473817) has the molecular formula C40H79NS2 and a molecular weight of 638.21 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine
PubChem CID137473817
Molecular FormulaC40H79NS2
Molecular Weight638.21 g/mol
Exact Mass637.57
IUPAC Name2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCSCCNCCSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H79NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyDBZHKXHZJXKSHK-CLFAGFIQSA-N
XLogP14.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.21
LogP ≤ 514.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine?
The IUPAC name of 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine (CID 137473817) is 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine.
What is the SMILES notation for 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine?
The canonical SMILES for 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine is CCCCCCCC/C=C\CCCCCCCCSCCNCCSCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine?
The InChIKey is DBZHKXHZJXKSHK-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H79NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine?
2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine has a molecular weight of 638.21 g/mol, XLogP of 14.12, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enyl]sulfanyl-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]ethanamine is sourced from PubChem (CID 137473817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).