N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine

C41H77NO2 — CID 71611856

IUPACN,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C41H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13+,16-14+,21-19+,22-20+
InChIKeyNFQBIAXADRDUGK-SKHCUOGJSA-N
MW616.07 g/mol
LogP12.58
Rot. Bonds35

About N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine

N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 71611856) has the molecular formula C41H77NO2 and a molecular weight of 616.07 g/mol. Its IUPAC name is N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
PubChem CID71611856
Molecular FormulaC41H77NO2
Molecular Weight616.07 g/mol
Exact Mass615.60
IUPAC NameN,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C41H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13+,16-14+,21-19+,22-20+
InChIKeyNFQBIAXADRDUGK-SKHCUOGJSA-N
XLogP12.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 512.58
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'}

Analyze N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
N,N-dimethyl-2-[(Z)-nonadec-9-enoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-octadecoxypropan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine;2-[(Z)-hex-3-enoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine;2-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
CID 161315066
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
2,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-N,N-dimethylpropan-1-amine;2,3-bis[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoxy]-N,N-dimethylpropan-1-amine;N,N-dimethyl-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-amine;methane
CID 161268850
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
CID 76749824
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine (CID 71611856) is N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C/C/C=C/CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
The InChIKey is NFQBIAXADRDUGK-SKHCUOGJSA-N. The full InChI is InChI=1S/C41H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13+,16-14+,21-19+,22-20+.
What are the key properties of N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 616.07 g/mol, XLogP of 12.58, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 71611856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).