2-dodecyl-2H-pyridin-1-ium 1-oxide

C17H30NO+ — CID 175886846

IUPAC2-dodecyl-2H-pyridin-1-ium 1-oxide
SMILESCCCCCCCCCCCCC1C=CC=C[N+]1=O
InChIInChI=1S/C17H30NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-17H,2-11,14H2,1H3/q+1
InChIKeyHGKQYFJZYNKPLG-UHFFFAOYSA-N
MW264.43 g/mol
LogP5.53
Rot. Bonds11

About 2-dodecyl-2H-pyridin-1-ium 1-oxide

2-dodecyl-2H-pyridin-1-ium 1-oxide (PubChem CID 175886846) has the molecular formula C17H30NO+ and a molecular weight of 264.43 g/mol. Its IUPAC name is 2-dodecyl-2H-pyridin-1-ium 1-oxide.

Molecular Properties

Compound Name2-dodecyl-2H-pyridin-1-ium 1-oxide
PubChem CID175886846
Molecular FormulaC17H30NO+
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Name2-dodecyl-2H-pyridin-1-ium 1-oxide
SMILESCCCCCCCCCCCCC1C=CC=C[N+]1=O
InChIInChI=1S/C17H30NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-17H,2-11,14H2,1H3/q+1
InChIKeyHGKQYFJZYNKPLG-UHFFFAOYSA-N
XLogP5.53
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

5-undecylcyclopenta-1,3-diene
CID 141280590
6-tridecylcyclohexa-2,4-dien-1-one
CID 141201662
2-tetradecyl-2H-thiopyran
CID 70400433
2-nonyl-1,2-dihydropyridine
CID 134546505
5-nonoxycyclopenta-1,3-diene
CID 172821169
6-pentylcyclodeca-2,4,7,9-tetraen-1-one
CID 91465318
3-decylcyclobutene
CID 174421846
1-ethyl-2-hexyl-2H-pyridine
CID 151890426
dioxotitanium;octadecane
CID 174721553
2-pentyl-2H-thiopyran
CID 526620
cyclopenta-2,4-dien-1-yl(diheptyl)phosphane
CID 141347867
1-butyl-2-hexyl-2H-pyridine
CID 141363416

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2H-pyridin-1-ium 1-oxide?
The IUPAC name of 2-dodecyl-2H-pyridin-1-ium 1-oxide (CID 175886846) is 2-dodecyl-2H-pyridin-1-ium 1-oxide.
What is the SMILES notation for 2-dodecyl-2H-pyridin-1-ium 1-oxide?
The canonical SMILES for 2-dodecyl-2H-pyridin-1-ium 1-oxide is CCCCCCCCCCCCC1C=CC=C[N+]1=O.
What is the InChIKey of 2-dodecyl-2H-pyridin-1-ium 1-oxide?
The InChIKey is HGKQYFJZYNKPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-17H,2-11,14H2,1H3/q+1.
What are the key properties of 2-dodecyl-2H-pyridin-1-ium 1-oxide?
2-dodecyl-2H-pyridin-1-ium 1-oxide has a molecular weight of 264.43 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2H-pyridin-1-ium 1-oxide is sourced from PubChem (CID 175886846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).