N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride

C24H22Cl2N4O3 — CID 18172744

IUPACN-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride
SMILESO=C(C[n+]1ccccc1)Nc1ccc2cccc(NC(=O)C[n+]3ccccc3)c2c1O.[Cl-].[Cl-]
InChIInChI=1S/C24H20N4O3.2ClH/c29-21(16-27-12-3-1-4-13-27)25-19-9-7-8-18-10-11-20(24(31)23(18)19)26-22(30)17-28-14-5-2-6-15-28;;/h1-15H,16-17H2,(H-2,25,26,29,30,31);2*1H
InChIKeyNDRNSPHZJWNEFF-UHFFFAOYSA-N
MW485.37 g/mol
LogP-3.59
Rot. Bonds6

About N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride

N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride (PubChem CID 18172744) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride.

Molecular Properties

Compound NameN-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride
PubChem CID18172744
Molecular FormulaC24H22Cl2N4O3
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC NameN-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride
SMILESO=C(C[n+]1ccccc1)Nc1ccc2cccc(NC(=O)C[n+]3ccccc3)c2c1O.[Cl-].[Cl-]
InChIInChI=1S/C24H20N4O3.2ClH/c29-21(16-27-12-3-1-4-13-27)25-19-9-7-8-18-10-11-20(24(31)23(18)19)26-22(30)17-28-14-5-2-6-15-28;;/h1-15H,16-17H2,(H-2,25,26,29,30,31);2*1H
InChIKeyNDRNSPHZJWNEFF-UHFFFAOYSA-N
XLogP-3.59
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 5-3.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958727
2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride
CID 18172719
N-(7-oxobenzo[a]phenalen-3-yl)-2-pyridin-1-ium-1-ylacetamide
CID 101406375
N-(2,6-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958731
N-[2-(cyclohexylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide
CID 19993619
N-(4-acetamido-2-chloro-5-hydroxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 18552098
N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride
CID 45047019
2-(3-acetylpyridin-1-ium-1-yl)-N-naphthalen-1-ylacetamide
CID 2701298
N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 146048636
N-[3-(dimethylaminodiazenyl)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride
CID 3075321
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-(2-anilinophenyl)-2-(4-chloropyridin-1-ium-1-yl)acetamide
CID 19993656

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride?
The IUPAC name of N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride (CID 18172744) is N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride.
What is the SMILES notation for N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride?
The canonical SMILES for N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride is O=C(C[n+]1ccccc1)Nc1ccc2cccc(NC(=O)C[n+]3ccccc3)c2c1O.[Cl-].[Cl-].
What is the InChIKey of N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride?
The InChIKey is NDRNSPHZJWNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3.2ClH/c29-21(16-27-12-3-1-4-13-27)25-19-9-7-8-18-10-11-20(24(31)23(18)19)26-22(30)17-28-14-5-2-6-15-28;;/h1-15H,16-17H2,(H-2,25,26,29,30,31);2*1H.
What are the key properties of N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride?
N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride has a molecular weight of 485.37 g/mol, XLogP of -3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride is sourced from PubChem (CID 18172744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).