2-benzhydryloxyethyl(trimethyl)azanium bromide

C18H24BrNO — CID 10405586

IUPAC2-benzhydryloxyethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCOC(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C18H24NO.BrH/c1-19(2,3)14-15-20-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18H,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyBDQPXVWYFLTETB-UHFFFAOYSA-M
MW350.30 g/mol
LogP0.50
Rot. Bonds6

About 2-benzhydryloxyethyl(trimethyl)azanium bromide

2-benzhydryloxyethyl(trimethyl)azanium bromide (PubChem CID 10405586) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-benzhydryloxyethyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name2-benzhydryloxyethyl(trimethyl)azanium bromide
PubChem CID10405586
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name2-benzhydryloxyethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCOC(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C18H24NO.BrH/c1-19(2,3)14-15-20-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18H,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyBDQPXVWYFLTETB-UHFFFAOYSA-M
XLogP0.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 66063
Embramine
CID 19105
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Bromodiphenhydramine Hydrochloride
CID 519514

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxyethyl(trimethyl)azanium bromide?
The IUPAC name of 2-benzhydryloxyethyl(trimethyl)azanium bromide (CID 10405586) is 2-benzhydryloxyethyl(trimethyl)azanium bromide.
What is the SMILES notation for 2-benzhydryloxyethyl(trimethyl)azanium bromide?
The canonical SMILES for 2-benzhydryloxyethyl(trimethyl)azanium bromide is C[N+](C)(C)CCOC(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-benzhydryloxyethyl(trimethyl)azanium bromide?
The InChIKey is BDQPXVWYFLTETB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24NO.BrH/c1-19(2,3)14-15-20-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18H,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-benzhydryloxyethyl(trimethyl)azanium bromide?
2-benzhydryloxyethyl(trimethyl)azanium bromide has a molecular weight of 350.30 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxyethyl(trimethyl)azanium bromide is sourced from PubChem (CID 10405586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).