4-tert-butylpyridin-1-ium-1-amine perchlorate

C9H15ClN2O4 — CID 71369331

IUPAC4-tert-butylpyridin-1-ium-1-amine perchlorate
SMILESCC(C)(C)c1cc[n+](N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H15N2.ClHO4/c1-9(2,3)8-4-6-11(10)7-5-8;2-1(3,4)5/h4-7H,10H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPCHKEIRDMKNIIB-UHFFFAOYSA-M
MW250.68 g/mol
LogP-3.77
Rot. Bonds

About 4-tert-butylpyridin-1-ium-1-amine perchlorate

4-tert-butylpyridin-1-ium-1-amine perchlorate (PubChem CID 71369331) has the molecular formula C9H15ClN2O4 and a molecular weight of 250.68 g/mol. Its IUPAC name is 4-tert-butylpyridin-1-ium-1-amine perchlorate.

Molecular Properties

Compound Name4-tert-butylpyridin-1-ium-1-amine perchlorate
PubChem CID71369331
Molecular FormulaC9H15ClN2O4
Molecular Weight250.68 g/mol
Exact Mass250.07
IUPAC Name4-tert-butylpyridin-1-ium-1-amine perchlorate
SMILESCC(C)(C)c1cc[n+](N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H15N2.ClHO4/c1-9(2,3)8-4-6-11(10)7-5-8;2-1(3,4)5/h4-7H,10H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPCHKEIRDMKNIIB-UHFFFAOYSA-M
XLogP-3.77
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 5-3.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate
CID 44887729
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide
CID 53320727
4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
CID 11612532
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
(4-tert-butylphenyl)-dioxidophosphane
CID 19091532
2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine
CID 146036149
[1-(4-tert-butylphenyl)-3,3-dimethylcyclobutyl]methanamine
CID 64999945
magnesium bis(tert-butylbenzene)
CID 15646340
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
tert-butylbenzene;ruthenium(1+)
CID 151873538
1-tert-butyl-4-ethylbenzene
CID 157359507

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylpyridin-1-ium-1-amine perchlorate?
The IUPAC name of 4-tert-butylpyridin-1-ium-1-amine perchlorate (CID 71369331) is 4-tert-butylpyridin-1-ium-1-amine perchlorate.
What is the SMILES notation for 4-tert-butylpyridin-1-ium-1-amine perchlorate?
The canonical SMILES for 4-tert-butylpyridin-1-ium-1-amine perchlorate is CC(C)(C)c1cc[n+](N)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-tert-butylpyridin-1-ium-1-amine perchlorate?
The InChIKey is PCHKEIRDMKNIIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2.ClHO4/c1-9(2,3)8-4-6-11(10)7-5-8;2-1(3,4)5/h4-7H,10H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-tert-butylpyridin-1-ium-1-amine perchlorate?
4-tert-butylpyridin-1-ium-1-amine perchlorate has a molecular weight of 250.68 g/mol, XLogP of -3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylpyridin-1-ium-1-amine perchlorate is sourced from PubChem (CID 71369331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).