3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine

C28H55NO2 — CID 123603884

IUPAC3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
SMILESCCCCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCCCC
InChIInChI=1S/C28H55NO2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-30-27-28(26-29(3)4)31-25-23-10-8-6-2/h11-12,14-15,28H,5-10,13,16-27H2,1-4H3
InChIKeyQSEBLXBYMTWFEI-UHFFFAOYSA-N
MW437.75 g/mol
LogP7.95
Rot. Bonds24

About 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine

3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine (PubChem CID 123603884) has the molecular formula C28H55NO2 and a molecular weight of 437.75 g/mol. Its IUPAC name is 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
PubChem CID123603884
Molecular FormulaC28H55NO2
Molecular Weight437.75 g/mol
Exact Mass437.42
IUPAC Name3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
SMILESCCCCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCCCC
InChIInChI=1S/C28H55NO2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-30-27-28(26-29(3)4)31-25-23-10-8-6-2/h11-12,14-15,28H,5-10,13,16-27H2,1-4H3
InChIKeyQSEBLXBYMTWFEI-UHFFFAOYSA-N
XLogP7.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 57.95
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 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
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 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine (CID 123603884) is 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine is CCCCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCCCC.
What is the InChIKey of 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine?
The InChIKey is QSEBLXBYMTWFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-30-27-28(26-29(3)4)31-25-23-10-8-6-2/h11-12,14-15,28H,5-10,13,16-27H2,1-4H3.
What are the key properties of 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine?
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine has a molecular weight of 437.75 g/mol, XLogP of 7.95, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 123603884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).