4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide

C27H27N5O2+2 — CID 174224437

IUPAC4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide
SMILESCc1cc(NC(=O)c2ccc(C(=O)Nc3cc[n+](C)cc3)cc2)ccc1Nc1cc[n+](C)cc1
InChIInChI=1S/C27H25N5O2/c1-19-18-24(8-9-25(19)28-22-10-14-31(2)15-11-22)30-27(34)21-6-4-20(5-7-21)26(33)29-23-12-16-32(3)17-13-23/h4-18H,1-3H3,(H,30,34)/p+2
InChIKeyIVTOZFSYBMWTMW-UHFFFAOYSA-P
MW453.55 g/mol
LogP3.89
Rot. Bonds6

About 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide

4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide (PubChem CID 174224437) has the molecular formula C27H27N5O2+2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide
PubChem CID174224437
Molecular FormulaC27H27N5O2+2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide
SMILESCc1cc(NC(=O)c2ccc(C(=O)Nc3cc[n+](C)cc3)cc2)ccc1Nc1cc[n+](C)cc1
InChIInChI=1S/C27H25N5O2/c1-19-18-24(8-9-25(19)28-22-10-14-31(2)15-11-22)30-27(34)21-6-4-20(5-7-21)26(33)29-23-12-16-32(3)17-13-23/h4-18H,1-3H3,(H,30,34)/p+2
InChIKeyIVTOZFSYBMWTMW-UHFFFAOYSA-P
XLogP3.89
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[(4-chlorobenzoyl)amino]-3-methylphenyl]benzamide
CID 27042156
4-acetamido-N-[4-(tert-butylamino)-3-methylphenyl]benzamide
CID 146621506
N-(4-benzamido-3-methylphenyl)-4-chlorobenzamide
CID 1365594
N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
CID 5109198
4-amino-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
CID 59457943
4-N-(4-chloro-2-methylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049900
4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
CID 67251847
4-chloro-N-[3-methyl-4-(trifluoromethylsulfonylamino)phenyl]benzamide
CID 155510385
1-N-(4-acetylphenyl)-4-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049646
N-(4-methoxyphenyl)-1-methylpyridin-1-ium-4-carboxamide
CID 1110822
2-chloro-N-[4-[(4-chlorobenzoyl)amino]-2-methylphenyl]benzamide
CID 3135769
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
CID 71659966

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide (CID 174224437) is 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide is Cc1cc(NC(=O)c2ccc(C(=O)Nc3cc[n+](C)cc3)cc2)ccc1Nc1cc[n+](C)cc1.
What is the InChIKey of 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide?
The InChIKey is IVTOZFSYBMWTMW-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H25N5O2/c1-19-18-24(8-9-25(19)28-22-10-14-31(2)15-11-22)30-27(34)21-6-4-20(5-7-21)26(33)29-23-12-16-32(3)17-13-23/h4-18H,1-3H3,(H,30,34)/p+2.
What are the key properties of 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide?
4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide has a molecular weight of 453.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 174224437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).