bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate

C64H64N16O11 — CID 139144715

IUPACbis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate
SMILESCN(C)C=O.CN(C)C=O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1
InChIInChI=1S/2C24H21N7.C10H6O8.2C3H7NO.H2O/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;2*1-4(2)3-5;/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*3H,1-2H3;1H2
InChIKeyIRBFHVIOAGAUJE-UHFFFAOYSA-N
MW1233.32 g/mol
LogP4.27
Rot. Bonds18

About bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate

bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate (PubChem CID 139144715) has the molecular formula C64H64N16O11 and a molecular weight of 1233.32 g/mol. Its IUPAC name is bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate.

Molecular Properties

Compound Namebis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate
PubChem CID139144715
Molecular FormulaC64H64N16O11
Molecular Weight1233.32 g/mol
Exact Mass1232.49
IUPAC Namebis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate
SMILESCN(C)C=O.CN(C)C=O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1
InChIInChI=1S/2C24H21N7.C10H6O8.2C3H7NO.H2O/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;2*1-4(2)3-5;/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*3H,1-2H3;1H2
InChIKeyIRBFHVIOAGAUJE-UHFFFAOYSA-N
XLogP4.27
TPSA408.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.32
LogP ≤ 54.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[2-(1H-benzimidazol-2-yl)-5-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603363
3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 87775759
[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 87775763
2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]propanamide;[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 87775765
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 135350258
potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid
CID 158940349
N,N-dimethyl-1-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanamine;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzaldehyde;2-[2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 162112147
2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
Terephthalic acid-2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
CID 139074557
2-[1-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,5-dicarboxybenzoate-benzene-1,3,5-tricarboxylic acid-water (1/1/1)
CID 139079863
2-Methyl-1H-benzimidazol-3-ium 2-carboxybenzoate
CID 139082098

Frequently Asked Questions

What is the IUPAC name of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate?
The IUPAC name of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate (CID 139144715) is bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate.
What is the SMILES notation for bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate?
The canonical SMILES for bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate is CN(C)C=O.CN(C)C=O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.
What is the InChIKey of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate?
The InChIKey is IRBFHVIOAGAUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N7.C10H6O8.2C3H7NO.H2O/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;2*1-4(2)3-5;/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*3H,1-2H3;1H2.
What are the key properties of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate?
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate has a molecular weight of 1233.32 g/mol, XLogP of 4.27, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate is sourced from PubChem (CID 139144715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).