1-hydroxyethyl-methyl-octadecyl-octylazanium bromide

C29H62BrNO — CID 175221390

IUPAC1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCC)C(C)O.[Br-]
InChIInChI=1S/C29H62NO.BrH/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30(4,29(3)31)27-25-23-12-10-8-6-2;/h29,31H,5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyKUZRGYXZUKDUDY-UHFFFAOYSA-M
MW520.73 g/mol
LogP6.40
Rot. Bonds25

About 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide

1-hydroxyethyl-methyl-octadecyl-octylazanium bromide (PubChem CID 175221390) has the molecular formula C29H62BrNO and a molecular weight of 520.73 g/mol. Its IUPAC name is 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide.

Molecular Properties

Compound Name1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
PubChem CID175221390
Molecular FormulaC29H62BrNO
Molecular Weight520.73 g/mol
Exact Mass519.40
IUPAC Name1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCC)C(C)O.[Br-]
InChIInChI=1S/C29H62NO.BrH/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30(4,29(3)31)27-25-23-12-10-8-6-2;/h29,31H,5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyKUZRGYXZUKDUDY-UHFFFAOYSA-M
XLogP6.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate
CID 130404727
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
dodecyl-bis(1-hydroxyethyl)-methylazanium chloride
CID 87670924
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
CID 87145118
[carboxy(hydroxy)methyl]-didecyl-methylazanium
CID 130276258
hydroxymethyl-dimethyl-nonylazanium bromide
CID 139953506
dodecyl-(hydroxymethyl)-dimethylazanium bromide
CID 139953052
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide?
The IUPAC name of 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide (CID 175221390) is 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide.
What is the SMILES notation for 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide?
The canonical SMILES for 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCC)C(C)O.[Br-].
What is the InChIKey of 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide?
The InChIKey is KUZRGYXZUKDUDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H62NO.BrH/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30(4,29(3)31)27-25-23-12-10-8-6-2;/h29,31H,5-28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide?
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide has a molecular weight of 520.73 g/mol, XLogP of 6.40, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-methyl-octadecyl-octylazanium bromide is sourced from PubChem (CID 175221390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).