N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide

C28H28N4O2+2 — CID 171423352

IUPACN-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide
SMILESC[n+]1ccc(CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N4O2/c1-31-15-11-21(12-16-31)19-29-27(33)25-7-3-23(4-8-25)24-5-9-26(10-6-24)28(34)30-20-22-13-17-32(2)18-14-22/h3-18H,19-20H2,1-2H3/p+2
InChIKeyXCKGCDNPDYCZRK-UHFFFAOYSA-P
MW452.56 g/mol
LogP2.86
Rot. Bonds7

About N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide

N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide (PubChem CID 171423352) has the molecular formula C28H28N4O2+2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide
PubChem CID171423352
Molecular FormulaC28H28N4O2+2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide
SMILESC[n+]1ccc(CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N4O2/c1-31-15-11-21(12-16-31)19-29-27(33)25-7-3-23(4-8-25)24-5-9-26(10-6-24)28(34)30-20-22-13-17-32(2)18-14-22/h3-18H,19-20H2,1-2H3/p+2
InChIKeyXCKGCDNPDYCZRK-UHFFFAOYSA-P
XLogP2.86
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
CID 123663391
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
methyl 4-[[4-(furan-3-yl)phenyl]methylcarbamoyl]benzoate
CID 119103319
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
N-benzyl-4-[2-(benzylamino)pyrimidin-5-yl]benzamide
CID 53108687
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
4-methyl-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]benzamide
CID 167282073
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
4-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 62167130
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide (CID 171423352) is N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide is C[n+]1ccc(CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc[n+](C)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide?
The InChIKey is XCKGCDNPDYCZRK-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H26N4O2/c1-31-15-11-21(12-16-31)19-29-27(33)25-7-3-23(4-8-25)24-5-9-26(10-6-24)28(34)30-20-22-13-17-32(2)18-14-22/h3-18H,19-20H2,1-2H3/p+2.
What are the key properties of N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide?
N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 171423352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).