2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate

C14H15N2O6S+ — CID 2780832

IUPAC2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](CCOS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H14N2O6S/c17-16(18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)9-10-22-23(19,20)21/h1-8H,9-11H2/p+1
InChIKeyMLKVZOIIUYVOHC-UHFFFAOYSA-O
MW339.35 g/mol
LogP1.29
Rot. Bonds7

About 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate

2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate (PubChem CID 2780832) has the molecular formula C14H15N2O6S+ and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate
PubChem CID2780832
Molecular FormulaC14H15N2O6S+
Molecular Weight339.35 g/mol
Exact Mass339.06
IUPAC Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](CCOS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H14N2O6S/c17-16(18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)9-10-22-23(19,20)21/h1-8H,9-11H2/p+1
InChIKeyMLKVZOIIUYVOHC-UHFFFAOYSA-O
XLogP1.29
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
hydroxy-[(4-nitrophenyl)methoxy]-oxo-selanylidene-λ6-sulfane
CID 90477499
1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 78788376
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate
CID 140982790
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
4-nitrobenzenesulfonic acid
CID 160847002
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate (CID 2780832) is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate is O=[N+]([O-])c1ccc(Cc2cc[n+](CCOS(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate?
The InChIKey is MLKVZOIIUYVOHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2O6S/c17-16(18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)9-10-22-23(19,20)21/h1-8H,9-11H2/p+1.
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate?
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate has a molecular weight of 339.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate is sourced from PubChem (CID 2780832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).