(E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine

C44H87N — CID 22416671

IUPAC(E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/N/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-45H,3-40H2,1-2H3/b43-41+,44-42+
InChIKeyJVGRNYHAYUGNAG-CHQNLTHESA-N
MW630.19 g/mol
LogP16.47
Rot. Bonds40

About (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine

(E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine (PubChem CID 22416671) has the molecular formula C44H87N and a molecular weight of 630.19 g/mol. Its IUPAC name is (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine
PubChem CID22416671
Molecular FormulaC44H87N
Molecular Weight630.19 g/mol
Exact Mass629.68
IUPAC Name(E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/N/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-45H,3-40H2,1-2H3/b43-41+,44-42+
InChIKeyJVGRNYHAYUGNAG-CHQNLTHESA-N
XLogP16.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.19
LogP ≤ 516.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Octadecenylamin
CID 6365325
Oktadecenylaminhydrofluorid
CID 19802224
Decenyl amine
CID 21420709
Nonenamine
CID 53653245
Octadecenyl Ammonium Fluoride
CID 76551116
Methyloctenylamin
CID 129632052
Octadecenylamine
CID 3015223
N,N-dimethyloctadec-1-en-1-amine
CID 53401310
N,N-Dimethyl-N-(octadec-1-en-1-yl)octadec-1-en-1-aminium chloride
CID 71360863
Heptadec-1-en-1-amine
CID 72745219
Tetracos-1-en-1-amine
CID 73791804
N,N-dimethylnonadec-1-en-1-amine
CID 74010646

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine?
The IUPAC name of (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine (CID 22416671) is (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine.
What is the SMILES notation for (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine?
The canonical SMILES for (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine is CCCCCCCCCCCCCCCCCCCC/C=C/N/C=C/CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine?
The InChIKey is JVGRNYHAYUGNAG-CHQNLTHESA-N. The full InChI is InChI=1S/C44H87N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-45H,3-40H2,1-2H3/b43-41+,44-42+.
What are the key properties of (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine?
(E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine has a molecular weight of 630.19 g/mol, XLogP of 16.47, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-docos-1-enyl]docos-1-en-1-amine is sourced from PubChem (CID 22416671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).