2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride

C35H76ClNO2 — CID 175430190

IUPAC2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C30H62O.C5H14NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31;1-6(2,3)4-5-7;/h31H,2-30H2,1H3;7H,4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyRANOGACECIKONS-UHFFFAOYSA-M
MW578.45 g/mol
LogP7.61
Rot. Bonds30

About 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride

2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride (PubChem CID 175430190) has the molecular formula C35H76ClNO2 and a molecular weight of 578.45 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
PubChem CID175430190
Molecular FormulaC35H76ClNO2
Molecular Weight578.45 g/mol
Exact Mass577.56
IUPAC Name2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C30H62O.C5H14NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31;1-6(2,3)4-5-7;/h31H,2-30H2,1H3;7H,4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyRANOGACECIKONS-UHFFFAOYSA-M
XLogP7.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
CID 173222030
boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175230989
CID 87750430
CID 87750430
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
CID 175564628
magnesium;hexan-1-ol;dichloride
CID 174624266
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
undecan-1-ol
CID 122455065
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride (CID 175430190) is 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.C[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride?
The InChIKey is RANOGACECIKONS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H62O.C5H14NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31;1-6(2,3)4-5-7;/h31H,2-30H2,1H3;7H,4-5H2,1-3H3;1H/q;+1;/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride?
2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride has a molecular weight of 578.45 g/mol, XLogP of 7.61, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride is sourced from PubChem (CID 175430190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).