acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide

C40H41Br2N7 — CID 139195601

IUPACacetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide
SMILESCC#N.Cc1c(C)c(C[n+]2cn(Cc3ccccn3)c3ccccc32)c(C)c(C)c1C[n+]1cn(Cc2ccccn2)c2ccccc21.[Br-].[Br-]
InChIInChI=1S/C38H38N6.C2H3N.2BrH/c1-27-28(2)34(24-44-26-42(22-32-14-10-12-20-40-32)36-16-6-8-18-38(36)44)30(4)29(3)33(27)23-43-25-41(21-31-13-9-11-19-39-31)35-15-5-7-17-37(35)43;1-2-3;;/h5-20,25-26H,21-24H2,1-4H3;1H3;2*1H/q+2;;;/p-2
InChIKeyNTRVZEVRYGSCMI-UHFFFAOYSA-L
MW779.63 g/mol
LogP0.93
Rot. Bonds8

About acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide

acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide (PubChem CID 139195601) has the molecular formula C40H41Br2N7 and a molecular weight of 779.63 g/mol. Its IUPAC name is acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide.

Molecular Properties

Compound Nameacetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide
PubChem CID139195601
Molecular FormulaC40H41Br2N7
Molecular Weight779.63 g/mol
Exact Mass777.18
IUPAC Nameacetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide
SMILESCC#N.Cc1c(C)c(C[n+]2cn(Cc3ccccn3)c3ccccc32)c(C)c(C)c1C[n+]1cn(Cc2ccccn2)c2ccccc21.[Br-].[Br-]
InChIInChI=1S/C38H38N6.C2H3N.2BrH/c1-27-28(2)34(24-44-26-42(22-32-14-10-12-20-40-32)36-16-6-8-18-38(36)44)30(4)29(3)33(27)23-43-25-41(21-31-13-9-11-19-39-31)35-15-5-7-17-37(35)43;1-2-3;;/h5-20,25-26H,21-24H2,1-4H3;1H3;2*1H/q+2;;;/p-2
InChIKeyNTRVZEVRYGSCMI-UHFFFAOYSA-L
XLogP0.93
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.63
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide with MolForge

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Related Compounds

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L 158338
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3-[2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethyl-propan-1-amine
CID 11855437
3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethyl-propan-1-amine
CID 11855438
3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethyl-propan-1-amine
CID 11855439
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CID 44573097
3-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethyl-propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide?
The IUPAC name of acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide (CID 139195601) is acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide.
What is the SMILES notation for acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide?
The canonical SMILES for acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide is CC#N.Cc1c(C)c(C[n+]2cn(Cc3ccccn3)c3ccccc32)c(C)c(C)c1C[n+]1cn(Cc2ccccn2)c2ccccc21.[Br-].[Br-].
What is the InChIKey of acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide?
The InChIKey is NTRVZEVRYGSCMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H38N6.C2H3N.2BrH/c1-27-28(2)34(24-44-26-42(22-32-14-10-12-20-40-32)36-16-6-8-18-38(36)44)30(4)29(3)33(27)23-43-25-41(21-31-13-9-11-19-39-31)35-15-5-7-17-37(35)43;1-2-3;;/h5-20,25-26H,21-24H2,1-4H3;1H3;2*1H/q+2;;;/p-2.
What are the key properties of acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide?
acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide has a molecular weight of 779.63 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide is sourced from PubChem (CID 139195601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).