1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide

C17H30BrN — CID 70607353

IUPAC1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide
SMILESCCCCCCC(CC)[n+]1ccccc1C(C)C.[Br-]
InChIInChI=1S/C17H30N.BrH/c1-5-7-8-9-12-16(6-2)18-14-11-10-13-17(18)15(3)4;/h10-11,13-16H,5-9,12H2,1-4H3;1H/q+1;/p-1
InChIKeyCONZFXMFYCYPOX-UHFFFAOYSA-M
MW328.34 g/mol
LogP2.02
Rot. Bonds8

About 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide

1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide (PubChem CID 70607353) has the molecular formula C17H30BrN and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide
PubChem CID70607353
Molecular FormulaC17H30BrN
Molecular Weight328.34 g/mol
Exact Mass327.16
IUPAC Name1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide
SMILESCCCCCCC(CC)[n+]1ccccc1C(C)C.[Br-]
InChIInChI=1S/C17H30N.BrH/c1-5-7-8-9-12-16(6-2)18-14-11-10-13-17(18)15(3)4;/h10-11,13-16H,5-9,12H2,1-4H3;1H/q+1;/p-1
InChIKeyCONZFXMFYCYPOX-UHFFFAOYSA-M
XLogP2.02
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-nonan-3-yl-2-propan-2-ylpyridin-1-ium
CID 54158139
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CID 69393150
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
1-tetracosan-8-ylpyridin-1-ium
CID 69387406
1-(1-chlorododecan-2-yl)quinolin-1-ium chloride
CID 18529280
azane;1-octadecan-9-ylpyridin-1-ium;chloride
CID 173073424
benzyl-dimethyl-tetradecylphosphanium bromide
CID 69306168
heptan-2-yl-heptyl-methyl-phenyl-λ4-sulfane
CID 70880382
1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium
CID 140856551
(1-bromo-2-methylnonyl)benzene
CID 104846505
1-anilinohexadecan-1-ol
CID 173133122

Frequently Asked Questions

What is the IUPAC name of 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide?
The IUPAC name of 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide (CID 70607353) is 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide.
What is the SMILES notation for 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide?
The canonical SMILES for 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide is CCCCCCC(CC)[n+]1ccccc1C(C)C.[Br-].
What is the InChIKey of 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide?
The InChIKey is CONZFXMFYCYPOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N.BrH/c1-5-7-8-9-12-16(6-2)18-14-11-10-13-17(18)15(3)4;/h10-11,13-16H,5-9,12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide?
1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide has a molecular weight of 328.34 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide is sourced from PubChem (CID 70607353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).