(E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine

C43H79NO — CID 58069638

IUPAC(E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CO/C=C/CN(C)C
InChIInChI=1S/C43H79NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-45-41-37-40-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37,41,43H,5-12,17-18,23-36,38-40,42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,41-37+
InChIKeyLIVFPPVTMDWPMX-WPWRIIKDSA-N
MW626.11 g/mol
LogP14.10
Rot. Bonds35

About (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine

(E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine (PubChem CID 58069638) has the molecular formula C43H79NO and a molecular weight of 626.11 g/mol. Its IUPAC name is (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine
PubChem CID58069638
Molecular FormulaC43H79NO
Molecular Weight626.11 g/mol
Exact Mass625.62
IUPAC Name(E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CO/C=C/CN(C)C
InChIInChI=1S/C43H79NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-45-41-37-40-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37,41,43H,5-12,17-18,23-36,38-40,42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,41-37+
InChIKeyLIVFPPVTMDWPMX-WPWRIIKDSA-N
XLogP14.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.11
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine?
The IUPAC name of (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine (CID 58069638) is (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine.
What is the SMILES notation for (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine?
The canonical SMILES for (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CO/C=C/CN(C)C.
What is the InChIKey of (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine?
The InChIKey is LIVFPPVTMDWPMX-WPWRIIKDSA-N. The full InChI is InChI=1S/C43H79NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-45-41-37-40-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37,41,43H,5-12,17-18,23-36,38-40,42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,41-37+.
What are the key properties of (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine?
(E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine has a molecular weight of 626.11 g/mol, XLogP of 14.10, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine is sourced from PubChem (CID 58069638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).