18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide

C21H47BrNO+ — CID 163969150

IUPAC18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide
SMILESBr.C[N+](C)(C)CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H46NO.BrH/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23;/h23H,4-21H2,1-3H3;1H/q+1;
InChIKeyDJNWWXCMIUFXRH-UHFFFAOYSA-N
MW409.52 g/mol
LogP6.50
Rot. Bonds18

About 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide

18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide (PubChem CID 163969150) has the molecular formula C21H47BrNO+ and a molecular weight of 409.52 g/mol. Its IUPAC name is 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide.

Molecular Properties

Compound Name18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide
PubChem CID163969150
Molecular FormulaC21H47BrNO+
Molecular Weight409.52 g/mol
Exact Mass408.28
IUPAC Name18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide
SMILESBr.C[N+](C)(C)CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H46NO.BrH/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23;/h23H,4-21H2,1-3H3;1H/q+1;
InChIKeyDJNWWXCMIUFXRH-UHFFFAOYSA-N
XLogP6.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

16-hydroxyhexadecyl(trimethyl)azanium bromide
CID 10762327
4-hydroxybutyl(trimethyl)azanium hydroxide
CID 13115255
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CID 88716804
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
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hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene
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trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073
6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
CID 100915764
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CID 175230989
2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190

Frequently Asked Questions

What is the IUPAC name of 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide?
The IUPAC name of 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide (CID 163969150) is 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide.
What is the SMILES notation for 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide?
The canonical SMILES for 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide is Br.C[N+](C)(C)CCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide?
The InChIKey is DJNWWXCMIUFXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO.BrH/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23;/h23H,4-21H2,1-3H3;1H/q+1;.
What are the key properties of 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide?
18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide has a molecular weight of 409.52 g/mol, XLogP of 6.50, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide is sourced from PubChem (CID 163969150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).