acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide

C40H35Br2N7 — CID 139139817

IUPACacetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide
SMILESCC#N.[Br-].[Br-].c1ccc(C[n+]2cn(-c3ccccn3)c3ccccc32)cc1.c1ccc(C[n+]2cn(-c3ccccn3)c3ccccc32)cc1
InChIInChI=1S/2C19H16N3.C2H3N.2BrH/c2*1-2-8-16(9-3-1)14-21-15-22(19-12-6-7-13-20-19)18-11-5-4-10-17(18)21;1-2-3;;/h2*1-13,15H,14H2;1H3;2*1H/q2*+1;;;/p-2
InChIKeyXGQANFVHIAHPGJ-UHFFFAOYSA-L
MW773.58 g/mol
LogP1.26
Rot. Bonds6

About acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide

acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide (PubChem CID 139139817) has the molecular formula C40H35Br2N7 and a molecular weight of 773.58 g/mol. Its IUPAC name is acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide.

Molecular Properties

Compound Nameacetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide
PubChem CID139139817
Molecular FormulaC40H35Br2N7
Molecular Weight773.58 g/mol
Exact Mass771.13
IUPAC Nameacetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide
SMILESCC#N.[Br-].[Br-].c1ccc(C[n+]2cn(-c3ccccn3)c3ccccc32)cc1.c1ccc(C[n+]2cn(-c3ccccn3)c3ccccc32)cc1
InChIInChI=1S/2C19H16N3.C2H3N.2BrH/c2*1-2-8-16(9-3-1)14-21-15-22(19-12-6-7-13-20-19)18-11-5-4-10-17(18)21;1-2-3;;/h2*1-13,15H,14H2;1H3;2*1H/q2*+1;;;/p-2
InChIKeyXGQANFVHIAHPGJ-UHFFFAOYSA-L
XLogP1.26
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.58
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fazadinium Bromide
CID 6321422
3-(Diphenylphosphinothioyl)-2-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]imidazo[1,2-a]pyridiniumbromide
CID 46930969
1-Methyl-2-pyridin-4-YL-1H-benzoimidazole
CID 786430
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 1043331
6-(4-Benzylpiperazino)pyrido(3,2-e)pyrrolo(1,2-a)pyrazine
CID 9841032
4-(4-Benzylpiperazin-1-yl)pyrrolo[1,2-a]quinoxaline
CID 10617292
(8R)-N-methyl-N-[[1-[[(3S)-1-methyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11509630
(8S)-N-methyl-N-[[1-[[(3S)-1-methyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11524228
N-[[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11530954
(8R)-N-methyl-N-[[1-[[(3R)-1-methyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11538665
(8S)-N-methyl-N-[[1-[[(3S)-1-(3-pyridylmethyl)-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11547495
(8S)-N-[[1-[[(3S)-1-isobutyl-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11619214

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide?
The IUPAC name of acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide (CID 139139817) is acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide.
What is the SMILES notation for acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide?
The canonical SMILES for acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide is CC#N.[Br-].[Br-].c1ccc(C[n+]2cn(-c3ccccn3)c3ccccc32)cc1.c1ccc(C[n+]2cn(-c3ccccn3)c3ccccc32)cc1.
What is the InChIKey of acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide?
The InChIKey is XGQANFVHIAHPGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16N3.C2H3N.2BrH/c2*1-2-8-16(9-3-1)14-21-15-22(19-12-6-7-13-20-19)18-11-5-4-10-17(18)21;1-2-3;;/h2*1-13,15H,14H2;1H3;2*1H/q2*+1;;;/p-2.
What are the key properties of acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide?
acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide has a molecular weight of 773.58 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide is sourced from PubChem (CID 139139817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).