1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide

C23H50BrNO2 — CID 87356589

IUPAC1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCOCC(O)CN(C)C
InChIInChI=1S/C23H49NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(25)21-24(2)3;/h23,25H,4-22H2,1-3H3;1H
InChIKeyFSOUPFHVSFBPOQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.76
Rot. Bonds21

About 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide

1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide (PubChem CID 87356589) has the molecular formula C23H50BrNO2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide.

Molecular Properties

Compound Name1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide
PubChem CID87356589
Molecular FormulaC23H50BrNO2
Molecular Weight452.56 g/mol
Exact Mass451.30
IUPAC Name1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCOCC(O)CN(C)C
InChIInChI=1S/C23H49NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(25)21-24(2)3;/h23,25H,4-22H2,1-3H3;1H
InChIKeyFSOUPFHVSFBPOQ-UHFFFAOYSA-N
XLogP6.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)-3-[(Z)-nonadec-10-enoxy]propan-2-ol
CID 89311398
(2S)-1-octoxybutan-2-ol
CID 88988399
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-icosoxybutan-2-ol
CID 58176389
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
1-octoxydecan-2-ol
CID 57119039
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
1-octadecoxyicosan-2-ol
CID 88758338
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide?
The IUPAC name of 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide (CID 87356589) is 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide.
What is the SMILES notation for 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide?
The canonical SMILES for 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide is Br.CCCCCCCCCCCCCCCCCCOCC(O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide?
The InChIKey is FSOUPFHVSFBPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(25)21-24(2)3;/h23,25H,4-22H2,1-3H3;1H.
What are the key properties of 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide?
1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide has a molecular weight of 452.56 g/mol, XLogP of 6.76, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide is sourced from PubChem (CID 87356589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).