N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide

C24H23ClN6O2 — CID 53321025

IUPACN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2c[n+]([O-])ccc2C(C)C)c1
InChIInChI=1S/C24H23ClN6O2/c1-15(2)21-6-7-30(33)13-22(21)17-8-16(3)9-18(10-17)24(32)26-12-19-11-20(25)4-5-23(19)31-14-27-28-29-31/h4-11,13-15H,12H2,1-3H3,(H,26,32)
InChIKeyBDNRJMQDEFQFPD-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.98
Rot. Bonds6

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide (PubChem CID 53321025) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide
PubChem CID53321025
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2c[n+]([O-])ccc2C(C)C)c1
InChIInChI=1S/C24H23ClN6O2/c1-15(2)21-6-7-30(33)13-22(21)17-8-16(3)9-18(10-17)24(32)26-12-19-11-20(25)4-5-23(19)31-14-27-28-29-31/h4-11,13-15H,12H2,1-3H3,(H,26,32)
InChIKeyBDNRJMQDEFQFPD-UHFFFAOYSA-N
XLogP3.98
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide?
The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide (CID 53321025) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide.
What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide?
The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide is Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2c[n+]([O-])ccc2C(C)C)c1.
What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide?
The InChIKey is BDNRJMQDEFQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-15(2)21-6-7-30(33)13-22(21)17-8-16(3)9-18(10-17)24(32)26-12-19-11-20(25)4-5-23(19)31-14-27-28-29-31/h4-11,13-15H,12H2,1-3H3,(H,26,32).
What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide?
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide has a molecular weight of 462.94 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)benzamide is sourced from PubChem (CID 53321025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).