N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline

C19H26N2O — CID 102479308

IUPACN-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(C)c1cccc[n+]1[O-]
InChIInChI=1S/C19H26N2O/c1-13(2)16-9-8-10-17(14(3)4)19(16)20-15(5)18-11-6-7-12-21(18)22/h6-15,20H,1-5H3
InChIKeyUVIPMSVALOWIMZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.74
Rot. Bonds5

About N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline

N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline (PubChem CID 102479308) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline
PubChem CID102479308
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC NameN-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(C)c1cccc[n+]1[O-]
InChIInChI=1S/C19H26N2O/c1-13(2)16-9-8-10-17(14(3)4)19(16)20-15(5)18-11-6-7-12-21(18)22/h6-15,20H,1-5H3
InChIKeyUVIPMSVALOWIMZ-UHFFFAOYSA-N
XLogP4.74
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-[1-[2,6-di(propan-2-yl)anilino]ethyl]furan-2-yl]ethyl]-2,6-di(propan-2-yl)aniline
CID 130177836
N-benzhydryl-2,6-di(propan-2-yl)aniline
CID 100979408
2-methyl-6-propan-2-yl-N-(1-pyridin-2-ylethyl)aniline
CID 139459217
N-[1-(1-methylpyrazol-3-yl)ethyl]-2,6-di(propan-2-yl)aniline
CID 146337355
1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium
CID 90911771
2,6-di(propan-2-yl)-N-[(Z)-prop-1-enyl]aniline
CID 130282228
1-N-[2-[2,6-di(propan-2-yl)anilino]propyl]-2-N-[2,6-di(propan-2-yl)phenyl]-1-N-methylpropane-1,2-diamine
CID 18441404
N-(1-naphthalen-1-ylethyl)-4-[[4-(1-naphthalen-1-ylethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline
CID 67447245
N-(1-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 102155026
2-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597669
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline
CID 139128549

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline (CID 102479308) is N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(C)c1cccc[n+]1[O-].
What is the InChIKey of N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is UVIPMSVALOWIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-13(2)16-9-8-10-17(14(3)4)19(16)20-15(5)18-11-6-7-12-21(18)22/h6-15,20H,1-5H3.
What are the key properties of N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline?
N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 298.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 102479308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).