1-oxido-4-tridecoxypyridin-1-ium

C18H31NO2 — CID 139607437

IUPAC1-oxido-4-tridecoxypyridin-1-ium
SMILESCCCCCCCCCCCCCOc1cc[n+]([O-])cc1
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-18-13-15-19(20)16-14-18/h13-16H,2-12,17H2,1H3
InChIKeyXUIZQCFVUODYSG-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.01
Rot. Bonds13

About 1-oxido-4-tridecoxypyridin-1-ium

1-oxido-4-tridecoxypyridin-1-ium (PubChem CID 139607437) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-oxido-4-tridecoxypyridin-1-ium.

Molecular Properties

Compound Name1-oxido-4-tridecoxypyridin-1-ium
PubChem CID139607437
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-oxido-4-tridecoxypyridin-1-ium
SMILESCCCCCCCCCCCCCOc1cc[n+]([O-])cc1
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-18-13-15-19(20)16-14-18/h13-16H,2-12,17H2,1H3
InChIKeyXUIZQCFVUODYSG-UHFFFAOYSA-N
XLogP5.01
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937
1,4-dipentoxybenzene
CID 18314717
pentoxybenzene;undecane
CID 174778179
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium
CID 122456025
1-methoxy-4-tetradecoxybenzene
CID 91712423
3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium
CID 101054742
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720

Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-tridecoxypyridin-1-ium?
The IUPAC name of 1-oxido-4-tridecoxypyridin-1-ium (CID 139607437) is 1-oxido-4-tridecoxypyridin-1-ium.
What is the SMILES notation for 1-oxido-4-tridecoxypyridin-1-ium?
The canonical SMILES for 1-oxido-4-tridecoxypyridin-1-ium is CCCCCCCCCCCCCOc1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-4-tridecoxypyridin-1-ium?
The InChIKey is XUIZQCFVUODYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-18-13-15-19(20)16-14-18/h13-16H,2-12,17H2,1H3.
What are the key properties of 1-oxido-4-tridecoxypyridin-1-ium?
1-oxido-4-tridecoxypyridin-1-ium has a molecular weight of 293.45 g/mol, XLogP of 5.01, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-tridecoxypyridin-1-ium is sourced from PubChem (CID 139607437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).