2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride

C24H26ClN3O3 — CID 78842427

IUPAC2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride
SMILESCCCC(NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H25N3O3.ClH/c1-2-6-23(21-7-4-3-5-8-21)25-24(28)18-26-15-13-20(14-16-26)17-19-9-11-22(12-10-19)27(29)30;/h3-5,7-16,23H,2,6,17-18H2,1H3;1H
InChIKeyIAJKFIZXAPWIBP-UHFFFAOYSA-N
MW439.94 g/mol
LogP1.13
Rot. Bonds9

About 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride

2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride (PubChem CID 78842427) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride
PubChem CID78842427
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride
SMILESCCCC(NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H25N3O3.ClH/c1-2-6-23(21-7-4-3-5-8-21)25-24(28)18-26-15-13-20(14-16-26)17-19-9-11-22(12-10-19)27(29)30;/h3-5,7-16,23H,2,6,17-18H2,1H3;1H
InChIKeyIAJKFIZXAPWIBP-UHFFFAOYSA-N
XLogP1.13
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride (CID 78842427) is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride is CCCC(NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Cl-].
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride?
The InChIKey is IAJKFIZXAPWIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.ClH/c1-2-6-23(21-7-4-3-5-8-21)25-24(28)18-26-15-13-20(14-16-26)17-19-9-11-22(12-10-19)27(29)30;/h3-5,7-16,23H,2,6,17-18H2,1H3;1H.
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride?
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride has a molecular weight of 439.94 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride is sourced from PubChem (CID 78842427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).