1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid

C28H32N6O8S2 — CID 76853602

IUPAC1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1
InChIInChI=1S/C26H24N6O2.2CH4O3S/c33-25(31-21-8-4-17(5-9-21)23-27-12-13-28-23)19-2-1-3-20(16-19)26(34)32-22-10-6-18(7-11-22)24-29-14-15-30-24;2*1-5(2,3)4/h1-11,16H,12-15H2,(H,27,28)(H,29,30)(H,31,33)(H,32,34);2*1H3,(H,2,3,4)
InChIKeyBHUWHBRASMLYJS-UHFFFAOYSA-N
MW644.73 g/mol
LogP1.90
Rot. Bonds6

About 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid

1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid (PubChem CID 76853602) has the molecular formula C28H32N6O8S2 and a molecular weight of 644.73 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid.

Molecular Properties

Compound Name1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
PubChem CID76853602
Molecular FormulaC28H32N6O8S2
Molecular Weight644.73 g/mol
Exact Mass644.17
IUPAC Name1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1
InChIInChI=1S/C26H24N6O2.2CH4O3S/c33-25(31-21-8-4-17(5-9-21)23-27-12-13-28-23)19-2-1-3-20(16-19)26(34)32-22-10-6-18(7-11-22)24-29-14-15-30-24;2*1-5(2,3)4/h1-11,16H,12-15H2,(H,27,28)(H,29,30)(H,31,33)(H,32,34);2*1H3,(H,2,3,4)
InChIKeyBHUWHBRASMLYJS-UHFFFAOYSA-N
XLogP1.90
TPSA215.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
CID 76853603
3-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480
5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880619
3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
CID 21139769
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzamide;hydrochloride
CID 44531278
2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44530994
1-N,2-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,2-dicarboxamide
CID 3036997
2-N,6-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pyridine-2,6-dicarboxamide;dihydrochloride
CID 131876063
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1-methylpyrazole-4-carboxamide
CID 110461808
2-bromo-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 131876062
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240227

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid?
The IUPAC name of 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid (CID 76853602) is 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid.
What is the SMILES notation for 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid?
The canonical SMILES for 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1.
What is the InChIKey of 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid?
The InChIKey is BHUWHBRASMLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.2CH4O3S/c33-25(31-21-8-4-17(5-9-21)23-27-12-13-28-23)19-2-1-3-20(16-19)26(34)32-22-10-6-18(7-11-22)24-29-14-15-30-24;2*1-5(2,3)4/h1-11,16H,12-15H2,(H,27,28)(H,29,30)(H,31,33)(H,32,34);2*1H3,(H,2,3,4).
What are the key properties of 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid?
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid has a molecular weight of 644.73 g/mol, XLogP of 1.90, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid is sourced from PubChem (CID 76853602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).