N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine

C43H80N2 — CID 134255433

IUPACN-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C/N=C/CCCNC
InChIInChI=1S/C43H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-43(42-45-41-37-36-40-44-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43-44H,4-11,16-17,22-40,42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-,45-41+
InChIKeyHRYHMRIOLADPMH-LTRDWOPSSA-N
MW625.13 g/mol
LogP14.08
Rot. Bonds36

About N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine

N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine (PubChem CID 134255433) has the molecular formula C43H80N2 and a molecular weight of 625.13 g/mol. Its IUPAC name is N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine.

Molecular Properties

Compound NameN-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine
PubChem CID134255433
Molecular FormulaC43H80N2
Molecular Weight625.13 g/mol
Exact Mass624.63
IUPAC NameN-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C/N=C/CCCNC
InChIInChI=1S/C43H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-43(42-45-41-37-36-40-44-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43-44H,4-11,16-17,22-40,42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-,45-41+
InChIKeyHRYHMRIOLADPMH-LTRDWOPSSA-N
XLogP14.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 514.08
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 N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine?
The IUPAC name of N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine (CID 134255433) is N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine.
What is the SMILES notation for N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine?
The canonical SMILES for N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C/N=C/CCCNC.
What is the InChIKey of N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine?
The InChIKey is HRYHMRIOLADPMH-LTRDWOPSSA-N. The full InChI is InChI=1S/C43H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-43(42-45-41-37-36-40-44-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43-44H,4-11,16-17,22-40,42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-,45-41+.
What are the key properties of N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine?
N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine has a molecular weight of 625.13 g/mol, XLogP of 14.08, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine is sourced from PubChem (CID 134255433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).