1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole

C30H26N6+2 — CID 139145989

IUPAC1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2Cc1cc(C[n+]2c[nH]c3ccccc32)cc(C[n+]2c[nH]c3ccccc32)c1
InChIInChI=1S/C30H24N6/c1-4-10-28-25(7-1)31-19-34(28)16-22-13-23(17-35-20-32-26-8-2-5-11-29(26)35)15-24(14-22)18-36-21-33-27-9-3-6-12-30(27)36/h1-15,19-21H,16-18H2/p+2
InChIKeyRNKWZMACFYRTLT-UHFFFAOYSA-P
MW470.58 g/mol
LogP4.72
Rot. Bonds6

About 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole

1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole (PubChem CID 139145989) has the molecular formula C30H26N6+2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole
PubChem CID139145989
Molecular FormulaC30H26N6+2
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2Cc1cc(C[n+]2c[nH]c3ccccc32)cc(C[n+]2c[nH]c3ccccc32)c1
InChIInChI=1S/C30H24N6/c1-4-10-28-25(7-1)31-19-34(28)16-22-13-23(17-35-20-32-26-8-2-5-11-29(26)35)15-24(14-22)18-36-21-33-27-9-3-6-12-30(27)36/h1-15,19-21H,16-18H2/p+2
InChIKeyRNKWZMACFYRTLT-UHFFFAOYSA-P
XLogP4.72
TPSA57.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 150699532
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CID 53320325
4-(benzimidazol-1-ylmethyl)-N-methylpyridin-2-amine
CID 62466505
1-[(5-methyl-3-pyridinyl)methyl]benzimidazole
CID 102879192
1-[(1-benzylimidazol-2-yl)methyl]benzimidazole
CID 174431389
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CID 175487301
4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide
CID 63881329
5-(benzimidazol-1-ylmethyl)-2-chloroaniline
CID 43169019
1-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]benzimidazole
CID 82248362
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
1-(18-phenyloctadecyl)benzimidazole
CID 67925718

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole?
The IUPAC name of 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole (CID 139145989) is 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole?
The canonical SMILES for 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole is c1ccc2c(c1)ncn2Cc1cc(C[n+]2c[nH]c3ccccc32)cc(C[n+]2c[nH]c3ccccc32)c1.
What is the InChIKey of 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole?
The InChIKey is RNKWZMACFYRTLT-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H24N6/c1-4-10-28-25(7-1)31-19-34(28)16-22-13-23(17-35-20-32-26-8-2-5-11-29(26)35)15-24(14-22)18-36-21-33-27-9-3-6-12-30(27)36/h1-15,19-21H,16-18H2/p+2.
What are the key properties of 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole?
1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole has a molecular weight of 470.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(3H-benzimidazol-1-ium-1-ylmethyl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 139145989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).