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

C41H77NO2 — CID 141176594

IUPACN,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CC)(OCCCCCCCC/C=C\C/C=C\CCCCC)N(C)C
InChIInChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-41(8-3,42(4)5)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24H,6-14,19-20,25-40H2,1-5H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyBUMLLRMMJOKMTK-MLLZQYMOSA-N
MW616.07 g/mol
LogP13.27
Rot. Bonds34

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

N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 141176594) has the molecular formula C41H77NO2 and a molecular weight of 616.07 g/mol. Its IUPAC name is N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
PubChem CID141176594
Molecular FormulaC41H77NO2
Molecular Weight616.07 g/mol
Exact Mass615.60
IUPAC NameN,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CC)(OCCCCCCCC/C=C\C/C=C\CCCCC)N(C)C
InChIInChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-41(8-3,42(4)5)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24H,6-14,19-20,25-40H2,1-5H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyBUMLLRMMJOKMTK-MLLZQYMOSA-N
XLogP13.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
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
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
18-hydroperoxyoctadeca-6,9-diene
CID 54146645
tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite
CID 88726747
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (CID 141176594) is N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(CC)(OCCCCCCCC/C=C\C/C=C\CCCCC)N(C)C.
What is the InChIKey of N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The InChIKey is BUMLLRMMJOKMTK-MLLZQYMOSA-N. The full InChI is InChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-41(8-3,42(4)5)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24H,6-14,19-20,25-40H2,1-5H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 616.07 g/mol, XLogP of 13.27, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1,1-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 141176594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).