1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium

C20H27N2O2+ — CID 23338495

IUPAC1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
SMILESCCCCCCCCc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H27N2O2/c1-2-3-4-5-6-7-8-18-13-15-21(16-14-18)17-19-9-11-20(12-10-19)22(23)24/h9-16H,2-8,17H2,1H3/q+1
InChIKeyDGDQHANGBNAPST-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.83
Rot. Bonds10

About 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium

1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium (PubChem CID 23338495) has the molecular formula C20H27N2O2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
PubChem CID23338495
Molecular FormulaC20H27N2O2+
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
SMILESCCCCCCCCc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H27N2O2/c1-2-3-4-5-6-7-8-18-13-15-21(16-14-18)17-19-9-11-20(12-10-19)22(23)24/h9-16H,2-8,17H2,1H3/q+1
InChIKeyDGDQHANGBNAPST-UHFFFAOYSA-N
XLogP4.83
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 131864910
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium
CID 23338458
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
CID 8865322
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium (CID 23338495) is 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium is CCCCCCCCc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium?
The InChIKey is DGDQHANGBNAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O2/c1-2-3-4-5-6-7-8-18-13-15-21(16-14-18)17-19-9-11-20(12-10-19)22(23)24/h9-16H,2-8,17H2,1H3/q+1.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium?
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium has a molecular weight of 327.45 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium is sourced from PubChem (CID 23338495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).