benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)

C62H62N16O6 — CID 139144717

IUPACbenzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C([O-])c1cccc(C(=O)[O-])c1.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.C8H6O4.2C3H7NO/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;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3
InChIKeyGJMHOXZIEOJTSN-UHFFFAOYSA-N
MW1127.28 g/mol
LogP5.70
Rot. Bonds16

About benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)

benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide) (PubChem CID 139144717) has the molecular formula C62H62N16O6 and a molecular weight of 1127.28 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)
PubChem CID139144717
Molecular FormulaC62H62N16O6
Molecular Weight1127.28 g/mol
Exact Mass1126.50
IUPAC Namebenzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C([O-])c1cccc(C(=O)[O-])c1.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.C8H6O4.2C3H7NO/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;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3
InChIKeyGJMHOXZIEOJTSN-UHFFFAOYSA-N
XLogP5.70
TPSA301.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.28
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(1H-benzimidazol-2-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 44408146
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
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
Bis[mu-3-(1H-benzimidazol-2-yl)benzoato]dicopper(I)
CID 139080177
Bis{1-[(1H-benzimidazol-2-yl)methyl]-1H-imidazole-kappaN^3^}bis(3,5-dicarboxybenzoato-kappaO^1^)zinc octahydrate
CID 139082916
Bis{1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole-kappaN^3^}bis(3,5-dicarboxybenzoato-kappa^2^O^1^,O^1'^)nickel(II) octahydrate
CID 139085413
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
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
CID 139144716
bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate
CID 139190155
bis(N-(1H-benzimidazol-2-yl)-7-(1H-indol-7-ylcarbamoylamino)-1H-indole-2-carboxamide);tetrakis(tetrabutylazanium);tetrabenzoate
CID 139191029

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)?
The IUPAC name of benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide) (CID 139144717) is benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide).
What is the SMILES notation for benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)?
The canonical SMILES for benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.O=C([O-])c1cccc(C(=O)[O-])c1.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 benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)?
The InChIKey is GJMHOXZIEOJTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N7.C8H6O4.2C3H7NO/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;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3.
What are the key properties of benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)?
benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide) has a molecular weight of 1127.28 g/mol, XLogP of 5.70, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide) is sourced from PubChem (CID 139144717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).