1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide

C10H13Br3N2 — CID 13172040

IUPAC1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](C/C(Br)=C\Br)cc1.[Br-]
InChIInChI=1S/C10H13Br2N2.BrH/c1-13(2)10-3-5-14(6-4-10)8-9(12)7-11;/h3-7H,8H2,1-2H3;1H/q+1;/p-1/b9-7+;
InChIKeyNZJCTLCUZUMAPP-BXTVWIJMSA-M
MW400.94 g/mol
LogP-0.32
Rot. Bonds3

About 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide

1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (PubChem CID 13172040) has the molecular formula C10H13Br3N2 and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.

Molecular Properties

Compound Name1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
PubChem CID13172040
Molecular FormulaC10H13Br3N2
Molecular Weight400.94 g/mol
Exact Mass397.86
IUPAC Name1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](C/C(Br)=C\Br)cc1.[Br-]
InChIInChI=1S/C10H13Br2N2.BrH/c1-13(2)10-3-5-14(6-4-10)8-9(12)7-11;/h3-7H,8H2,1-2H3;1H/q+1;/p-1/b9-7+;
InChIKeyNZJCTLCUZUMAPP-BXTVWIJMSA-M
XLogP-0.32
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide
CID 3165547
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10512500
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 54583536
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
N,N-dimethyl-1-(2-methylpropyl)pyridin-1-ium-4-amine chloride
CID 139730638
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8864031
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 102360900

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (CID 13172040) is 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is CN(C)c1cc[n+](C/C(Br)=C\Br)cc1.[Br-].
What is the InChIKey of 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The InChIKey is NZJCTLCUZUMAPP-BXTVWIJMSA-M. The full InChI is InChI=1S/C10H13Br2N2.BrH/c1-13(2)10-3-5-14(6-4-10)8-9(12)7-11;/h3-7H,8H2,1-2H3;1H/q+1;/p-1/b9-7+;.
What are the key properties of 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide has a molecular weight of 400.94 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 13172040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).