N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine

C42H79NO2 — CID 88549267

IUPACN,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)CCOCCN(C)C
InChIInChI=1S/C42H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-42(37-40-44-41-38-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyGNODXKYAIHOUKS-KWXKLSQISA-N
MW630.10 g/mol
LogP12.97
Rot. Bonds36

About N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine

N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine (PubChem CID 88549267) has the molecular formula C42H79NO2 and a molecular weight of 630.10 g/mol. Its IUPAC name is N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine
PubChem CID88549267
Molecular FormulaC42H79NO2
Molecular Weight630.10 g/mol
Exact Mass629.61
IUPAC NameN,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)CCOCCN(C)C
InChIInChI=1S/C42H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-42(37-40-44-41-38-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyGNODXKYAIHOUKS-KWXKLSQISA-N
XLogP12.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.10
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine (CID 88549267) is N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)CCOCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine?
The InChIKey is GNODXKYAIHOUKS-KWXKLSQISA-N. The full InChI is InChI=1S/C42H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-42(37-40-44-41-38-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine?
N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine has a molecular weight of 630.10 g/mol, XLogP of 12.97, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(11Z,14Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]icosa-11,14-dienoxy]ethanamine is sourced from PubChem (CID 88549267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).