(E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine

C40H80N2 — CID 118218045

IUPAC(E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCNCCCCCCCCCCCCC/N=C/CCCCCCCC
InChIInChI=1S/C40H80N2/c1-3-5-7-9-11-12-13-14-15-16-17-19-22-26-30-35-39-42-40-36-32-28-24-21-18-20-23-27-31-34-38-41-37-33-29-25-10-8-6-4-2/h14-15,37,42H,3-13,16-36,38-40H2,1-2H3/b15-14+,41-37+
InChIKeyDSXVRYDIJFMBIF-VUSNZUCCSA-N
MW589.09 g/mol
LogP13.73
Rot. Bonds37

About (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine

(E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine (PubChem CID 118218045) has the molecular formula C40H80N2 and a molecular weight of 589.09 g/mol. Its IUPAC name is (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine.

Molecular Properties

Compound Name(E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine
PubChem CID118218045
Molecular FormulaC40H80N2
Molecular Weight589.09 g/mol
Exact Mass588.63
IUPAC Name(E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCNCCCCCCCCCCCCC/N=C/CCCCCCCC
InChIInChI=1S/C40H80N2/c1-3-5-7-9-11-12-13-14-15-16-17-19-22-26-30-35-39-42-40-36-32-28-24-21-18-20-23-27-31-34-38-41-37-33-29-25-10-8-6-4-2/h14-15,37,42H,3-13,16-36,38-40H2,1-2H3/b15-14+,41-37+
InChIKeyDSXVRYDIJFMBIF-VUSNZUCCSA-N
XLogP13.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 513.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine?
The IUPAC name of (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine (CID 118218045) is (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine.
What is the SMILES notation for (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine?
The canonical SMILES for (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine is CCCCCCCC/C=C/CCCCCCCCNCCCCCCCCCCCCC/N=C/CCCCCCCC.
What is the InChIKey of (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine?
The InChIKey is DSXVRYDIJFMBIF-VUSNZUCCSA-N. The full InChI is InChI=1S/C40H80N2/c1-3-5-7-9-11-12-13-14-15-16-17-19-22-26-30-35-39-42-40-36-32-28-24-21-18-20-23-27-31-34-38-41-37-33-29-25-10-8-6-4-2/h14-15,37,42H,3-13,16-36,38-40H2,1-2H3/b15-14+,41-37+.
What are the key properties of (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine?
(E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine has a molecular weight of 589.09 g/mol, XLogP of 13.73, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[13-(nonylideneamino)tridecyl]octadec-9-en-1-amine is sourced from PubChem (CID 118218045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).