benzhydryl(octadecyl)azanium chloride

C31H50ClN — CID 88728255

IUPACbenzhydryl(octadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[NH2+]C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C31H49N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-31(29-24-19-17-20-25-29)30-26-21-18-22-27-30;/h17-22,24-27,31-32H,2-16,23,28H2,1H3;1H
InChIKeyWOBBFZFUTPWOGN-UHFFFAOYSA-N
MW472.20 g/mol
LogP5.60
Rot. Bonds20

About benzhydryl(octadecyl)azanium chloride

benzhydryl(octadecyl)azanium chloride (PubChem CID 88728255) has the molecular formula C31H50ClN and a molecular weight of 472.20 g/mol. Its IUPAC name is benzhydryl(octadecyl)azanium chloride.

Molecular Properties

Compound Namebenzhydryl(octadecyl)azanium chloride
PubChem CID88728255
Molecular FormulaC31H50ClN
Molecular Weight472.20 g/mol
Exact Mass471.36
IUPAC Namebenzhydryl(octadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[NH2+]C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C31H49N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-31(29-24-19-17-20-25-29)30-26-21-18-22-27-30;/h17-22,24-27,31-32H,2-16,23,28H2,1H3;1H
InChIKeyWOBBFZFUTPWOGN-UHFFFAOYSA-N
XLogP5.60
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl(octyl)azanium chloride
CID 88728655
[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-tetradecylazanium chloride
CID 24936125
2,2-diphenylethyl(pentyl)azanium chloride
CID 70520335
3,3-diphenylpropyl(hexyl)azanium hydroxide
CID 70585030
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
(1R)-1-phenyloctan-1-ol
CID 12794259
azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
CID 174564822
decyl(phenoxy)azanium chloride
CID 142634787
octadecyl(2-phenylethyl)azanium chloride
CID 21249615
dimethyl(1-phenylnonadecyl)azanium chloride
CID 22178529
(1-bromo-2-methylnonyl)benzene
CID 104846505

Frequently Asked Questions

What is the IUPAC name of benzhydryl(octadecyl)azanium chloride?
The IUPAC name of benzhydryl(octadecyl)azanium chloride (CID 88728255) is benzhydryl(octadecyl)azanium chloride.
What is the SMILES notation for benzhydryl(octadecyl)azanium chloride?
The canonical SMILES for benzhydryl(octadecyl)azanium chloride is CCCCCCCCCCCCCCCCCC[NH2+]C(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of benzhydryl(octadecyl)azanium chloride?
The InChIKey is WOBBFZFUTPWOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-31(29-24-19-17-20-25-29)30-26-21-18-22-27-30;/h17-22,24-27,31-32H,2-16,23,28H2,1H3;1H.
What are the key properties of benzhydryl(octadecyl)azanium chloride?
benzhydryl(octadecyl)azanium chloride has a molecular weight of 472.20 g/mol, XLogP of 5.60, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl(octadecyl)azanium chloride is sourced from PubChem (CID 88728255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).