1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride

C28H34Cl2N6O2 — CID 131876055

IUPAC1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESC/N=C(/c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(/C(=N/C)N(C)C)cc3)c2)cc1)N(C)C.Cl.Cl
InChIInChI=1S/C28H32N6O2.2ClH/c1-29-25(33(3)4)19-10-14-23(15-11-19)31-27(35)21-8-7-9-22(18-21)28(36)32-24-16-12-20(13-17-24)26(30-2)34(5)6;;/h7-18H,1-6H3,(H,31,35)(H,32,36);2*1H/b29-25-,30-26-;;
InChIKeyHEBHRMWQHAAMIS-STBURAHPSA-N
MW557.53 g/mol
LogP4.91
Rot. Bonds6

About 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride

1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 131876055) has the molecular formula C28H34Cl2N6O2 and a molecular weight of 557.53 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
PubChem CID131876055
Molecular FormulaC28H34Cl2N6O2
Molecular Weight557.53 g/mol
Exact Mass556.21
IUPAC Name1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESC/N=C(/c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(/C(=N/C)N(C)C)cc3)c2)cc1)N(C)C.Cl.Cl
InChIInChI=1S/C28H32N6O2.2ClH/c1-29-25(33(3)4)19-10-14-23(15-11-19)31-27(35)21-8-7-9-22(18-21)28(36)32-24-16-12-20(13-17-24)26(30-2)34(5)6;;/h7-18H,1-6H3,(H,31,35)(H,32,36);2*1H/b29-25-,30-26-;;
InChIKeyHEBHRMWQHAAMIS-STBURAHPSA-N
XLogP4.91
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757
3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
CID 109057750
1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide
CID 158849064
3-[(4-acetamidobenzoyl)amino]-N,N-dimethylbenzamide
CID 134037398
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
3-(difluoromethoxy)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 8698643
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
1-N-(4-acetylphenyl)-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057272
N-(4-carbamothioylphenyl)-3-(dimethylamino)benzamide
CID 43329185
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 131876055) is 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride is C/N=C(/c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(/C(=N/C)N(C)C)cc3)c2)cc1)N(C)C.Cl.Cl.
What is the InChIKey of 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is HEBHRMWQHAAMIS-STBURAHPSA-N. The full InChI is InChI=1S/C28H32N6O2.2ClH/c1-29-25(33(3)4)19-10-14-23(15-11-19)31-27(35)21-8-7-9-22(18-21)28(36)32-24-16-12-20(13-17-24)26(30-2)34(5)6;;/h7-18H,1-6H3,(H,31,35)(H,32,36);2*1H/b29-25-,30-26-;;.
What are the key properties of 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 557.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 131876055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).