3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide

C24H30Br2N2 — CID 21152353

IUPAC3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide
SMILESCBr.CN(C)CCC[n+]1ccc(C(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H27N2.CH3Br.BrH/c1-24(2)16-9-17-25-18-14-22(15-19-25)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21;1-2;/h3-8,10-15,18-19,23H,9,16-17H2,1-2H3;1H3;1H/q+1;;/p-1
InChIKeyIVZYUCSUHUZQND-UHFFFAOYSA-M
MW506.33 g/mol
LogP2.12
Rot. Bonds7

About 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide

3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide (PubChem CID 21152353) has the molecular formula C24H30Br2N2 and a molecular weight of 506.33 g/mol. Its IUPAC name is 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide.

Molecular Properties

Compound Name3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide
PubChem CID21152353
Molecular FormulaC24H30Br2N2
Molecular Weight506.33 g/mol
Exact Mass504.08
IUPAC Name3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide
SMILESCBr.CN(C)CCC[n+]1ccc(C(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H27N2.CH3Br.BrH/c1-24(2)16-9-17-25-18-14-22(15-19-25)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21;1-2;/h3-8,10-15,18-19,23H,9,16-17H2,1-2H3;1H3;1H/q+1;;/p-1
InChIKeyIVZYUCSUHUZQND-UHFFFAOYSA-M
XLogP2.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[2-(4-phenylpyridin-1-ium-1-yl)ethoxy]ethanamine
CID 23387081
1,4-dibenzhydrylbenzene;N-ethyl-N-methylethanamine
CID 20561189
N-(2,2-diphenylethyl)-N',N'-dimethylpropane-1,3-diamine
CID 103603219
11-chloro-N,N-dimethyl-11-phenylundecan-1-amine
CID 54460837
4-benzhydrylpyridin-1-ium-1-amine
CID 23660224
[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone
CID 834039
lithium benzhydrylbenzene
CID 18381038
azane;benzhydrylbenzene
CID 70581647
5-methoxy-N,N-dimethyl-4-phenylpentan-1-amine
CID 171986460
[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride
CID 24746914
N',N'-dimethyl-1-phenylpropane-1,3-diamine
CID 25248080
N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 112737155

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide?
The IUPAC name of 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide (CID 21152353) is 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide.
What is the SMILES notation for 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide?
The canonical SMILES for 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide is CBr.CN(C)CCC[n+]1ccc(C(c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide?
The InChIKey is IVZYUCSUHUZQND-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N2.CH3Br.BrH/c1-24(2)16-9-17-25-18-14-22(15-19-25)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21;1-2;/h3-8,10-15,18-19,23H,9,16-17H2,1-2H3;1H3;1H/q+1;;/p-1.
What are the key properties of 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide?
3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide has a molecular weight of 506.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpyridin-1-ium-1-yl)-N,N-dimethylpropan-1-amine;bromomethane;bromide is sourced from PubChem (CID 21152353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).