(E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine

C37H72N2 — CID 129028072

IUPAC(E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine
SMILES[H]/N=C/C(/C=C/CCCCCCCCCCCCC)[C@H](CC)NC(=C)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72N2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(4)39-37(7-3)36(34-38)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h31,33-34,36-39H,4-30,32H2,1-3H3/b33-31+,38-34+/t36?,37-/m0/s1
InChIKeyQOWVITDBYJBGDJ-SFZUGLGKSA-N
MW545.00 g/mol
LogP12.87
Rot. Bonds32

About (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine

(E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine (PubChem CID 129028072) has the molecular formula C37H72N2 and a molecular weight of 545.00 g/mol. Its IUPAC name is (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine.

Molecular Properties

Compound Name(E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine
PubChem CID129028072
Molecular FormulaC37H72N2
Molecular Weight545.00 g/mol
Exact Mass544.57
IUPAC Name(E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine
SMILES[H]/N=C/C(/C=C/CCCCCCCCCCCCC)[C@H](CC)NC(=C)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72N2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(4)39-37(7-3)36(34-38)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h31,33-34,36-39H,4-30,32H2,1-3H3/b33-31+,38-34+/t36?,37-/m0/s1
InChIKeyQOWVITDBYJBGDJ-SFZUGLGKSA-N
XLogP12.87
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 512.87
H-Bond Donors ≤ 52
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,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine?
The IUPAC name of (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine (CID 129028072) is (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine.
What is the SMILES notation for (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine?
The canonical SMILES for (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine is [H]/N=C/C(/C=C/CCCCCCCCCCCCC)[C@H](CC)NC(=C)CCCCCCCCCCCCCCC.
What is the InChIKey of (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine?
The InChIKey is QOWVITDBYJBGDJ-SFZUGLGKSA-N. The full InChI is InChI=1S/C37H72N2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(4)39-37(7-3)36(34-38)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h31,33-34,36-39H,4-30,32H2,1-3H3/b33-31+,38-34+/t36?,37-/m0/s1.
What are the key properties of (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine?
(E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine has a molecular weight of 545.00 g/mol, XLogP of 12.87, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-N-heptadec-1-en-2-yl-4-methanimidoylnonadec-5-en-3-amine is sourced from PubChem (CID 129028072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).