(2-methylphenyl)-octadecyl-dipropylazanium hydroxide

C31H59NO — CID 70584646

IUPAC(2-methylphenyl)-octadecyl-dipropylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)c1ccccc1C.[OH-]
InChIInChI=1S/C31H58N.H2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-32(27-6-2,28-7-3)31-26-23-22-25-30(31)4;/h22-23,25-26H,5-21,24,27-29H2,1-4H3;1H2/q+1;/p-1
InChIKeyLAZWDOGQIMNQCM-UHFFFAOYSA-M
MW461.82 g/mol
LogP10.21
Rot. Bonds22

About (2-methylphenyl)-octadecyl-dipropylazanium hydroxide

(2-methylphenyl)-octadecyl-dipropylazanium hydroxide (PubChem CID 70584646) has the molecular formula C31H59NO and a molecular weight of 461.82 g/mol. Its IUPAC name is (2-methylphenyl)-octadecyl-dipropylazanium hydroxide.

Molecular Properties

Compound Name(2-methylphenyl)-octadecyl-dipropylazanium hydroxide
PubChem CID70584646
Molecular FormulaC31H59NO
Molecular Weight461.82 g/mol
Exact Mass461.46
IUPAC Name(2-methylphenyl)-octadecyl-dipropylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)c1ccccc1C.[OH-]
InChIInChI=1S/C31H58N.H2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-32(27-6-2,28-7-3)31-26-23-22-25-30(31)4;/h22-23,25-26H,5-21,24,27-29H2,1-4H3;1H2/q+1;/p-1
InChIKeyLAZWDOGQIMNQCM-UHFFFAOYSA-M
XLogP10.21
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.82
LogP ≤ 510.21
H-Bond Donors ≤ 50
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

(2-methylphenyl)-pentyl-dipropylazanium chloride
CID 70520938
naphthalen-1-yl-pentyl-dipropylazanium hydroxide
CID 70584582
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
tetrabutylazanium;1,2-xylene
CID 69453766
(2-methylphenyl)-dioctylphosphane
CID 70128590
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
(2,6-dimethylphenyl)-tripropylazanium hydroxide
CID 70124756
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166
octadecyl(triphenyl)azanium bromide
CID 69305421
methyl-phenyl-di(tridecyl)azanium
CID 90292596
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-hexadecyl-phenylazanium bromide
CID 163210930

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-octadecyl-dipropylazanium hydroxide?
The IUPAC name of (2-methylphenyl)-octadecyl-dipropylazanium hydroxide (CID 70584646) is (2-methylphenyl)-octadecyl-dipropylazanium hydroxide.
What is the SMILES notation for (2-methylphenyl)-octadecyl-dipropylazanium hydroxide?
The canonical SMILES for (2-methylphenyl)-octadecyl-dipropylazanium hydroxide is CCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)c1ccccc1C.[OH-].
What is the InChIKey of (2-methylphenyl)-octadecyl-dipropylazanium hydroxide?
The InChIKey is LAZWDOGQIMNQCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H58N.H2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-32(27-6-2,28-7-3)31-26-23-22-25-30(31)4;/h22-23,25-26H,5-21,24,27-29H2,1-4H3;1H2/q+1;/p-1.
What are the key properties of (2-methylphenyl)-octadecyl-dipropylazanium hydroxide?
(2-methylphenyl)-octadecyl-dipropylazanium hydroxide has a molecular weight of 461.82 g/mol, XLogP of 10.21, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-octadecyl-dipropylazanium hydroxide is sourced from PubChem (CID 70584646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).