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

C29H57NO2 — CID 90455974

IUPAC1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCC)N(C)C
InChIInChI=1S/C29H57NO2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-28-29(30(3)4)27-31-25-23-10-8-6-2/h12-13,15-16,29H,5-11,14,17-28H2,1-4H3/b13-12-,16-15-
InChIKeyQNHQHPALHHOYJN-QGLGPCELSA-N
MW451.78 g/mol
LogP8.34
Rot. Bonds25

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

1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (PubChem CID 90455974) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.

Molecular Properties

Compound Name1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
PubChem CID90455974
Molecular FormulaC29H57NO2
Molecular Weight451.78 g/mol
Exact Mass451.44
IUPAC Name1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCC)N(C)C
InChIInChI=1S/C29H57NO2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-28-29(30(3)4)27-31-25-23-10-8-6-2/h12-13,15-16,29H,5-11,14,17-28H2,1-4H3/b13-12-,16-15-
InChIKeyQNHQHPALHHOYJN-QGLGPCELSA-N
XLogP8.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 58.34
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 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine with MolForge

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Related Compounds

(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
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
(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-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
CID 123596802
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
CID 123184544
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
CID 168947716
(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242906

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The IUPAC name of 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (CID 90455974) is 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.
What is the SMILES notation for 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The canonical SMILES for 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCC)N(C)C.
What is the InChIKey of 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The InChIKey is QNHQHPALHHOYJN-QGLGPCELSA-N. The full InChI is InChI=1S/C29H57NO2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-28-29(30(3)4)27-31-25-23-10-8-6-2/h12-13,15-16,29H,5-11,14,17-28H2,1-4H3/b13-12-,16-15-.
What are the key properties of 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine has a molecular weight of 451.78 g/mol, XLogP of 8.34, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is sourced from PubChem (CID 90455974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).