1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide

C26H25BrN2O — CID 70054968

IUPAC1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide
SMILESNc1cc[n+](Cc2ccc(OCC(c3ccccc3)c3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C26H24N2O.BrH/c27-24-15-17-28(18-16-24)19-21-11-13-25(14-12-21)29-20-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23;/h1-18,26-27H,19-20H2;1H
InChIKeyPFAXISIKMWYFID-UHFFFAOYSA-N
MW461.40 g/mol
LogP1.82
Rot. Bonds7

About 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide

1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide (PubChem CID 70054968) has the molecular formula C26H25BrN2O and a molecular weight of 461.40 g/mol. Its IUPAC name is 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide.

Molecular Properties

Compound Name1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide
PubChem CID70054968
Molecular FormulaC26H25BrN2O
Molecular Weight461.40 g/mol
Exact Mass460.12
IUPAC Name1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide
SMILESNc1cc[n+](Cc2ccc(OCC(c3ccccc3)c3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C26H24N2O.BrH/c27-24-15-17-28(18-16-24)19-21-11-13-25(14-12-21)29-20-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23;/h1-18,26-27H,19-20H2;1H
InChIKeyPFAXISIKMWYFID-UHFFFAOYSA-N
XLogP1.82
TPSA39.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium
CID 22889737
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
4-phenylmethoxyaniline
CID 159966727
4-(phenoxymethyl)aniline
CID 12712561
1-(3-bromo-2-phenylpropoxy)-4-ethylbenzene
CID 65014507
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
(1S)-2-phenoxy-1-phenylethanamine;hydrochloride
CID 131882540
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
1-benzylpyridin-1-ium;copper
CID 175162288
[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide
CID 11416414

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide?
The IUPAC name of 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide (CID 70054968) is 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide is Nc1cc[n+](Cc2ccc(OCC(c3ccccc3)c3ccccc3)cc2)cc1.[Br-].
What is the InChIKey of 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide?
The InChIKey is PFAXISIKMWYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O.BrH/c27-24-15-17-28(18-16-24)19-21-11-13-25(14-12-21)29-20-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23;/h1-18,26-27H,19-20H2;1H.
What are the key properties of 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide?
1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide has a molecular weight of 461.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide is sourced from PubChem (CID 70054968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).