methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium

C45H81N5O+4 — CID 157074248

IUPACmethane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
SMILESC.C.C.C.C.CC(C)CC[NH3+].CC(C)CC[n+]1ccoc1.CC(C)c1ccc(-[n+]2ccccc2)cc1.CC(C)c1ccc(C[n+]2cc[nH]c2)cc1
InChIInChI=1S/C14H16N.C13H16N2.C8H14NO.C5H13N.5CH4/c1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-8(2)3-4-9-5-6-10-7-9;1-5(2)3-4-6;;;;;/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-8H,3-4H2,1-2H3;5H,3-4,6H2,1-2H3;5*1H4/q+1;;+1;;;;;;/p+2
InChIKeyACUBCZOMPZAXAK-UHFFFAOYSA-P
MW708.18 g/mol
LogP10.63
Rot. Bonds10

About methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium

methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium (PubChem CID 157074248) has the molecular formula C45H81N5O+4 and a molecular weight of 708.18 g/mol. Its IUPAC name is methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium.

Molecular Properties

Compound Namemethane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
PubChem CID157074248
Molecular FormulaC45H81N5O+4
Molecular Weight708.18 g/mol
Exact Mass707.64
IUPAC Namemethane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
SMILESC.C.C.C.C.CC(C)CC[NH3+].CC(C)CC[n+]1ccoc1.CC(C)c1ccc(-[n+]2ccccc2)cc1.CC(C)c1ccc(C[n+]2cc[nH]c2)cc1
InChIInChI=1S/C14H16N.C13H16N2.C8H14NO.C5H13N.5CH4/c1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-8(2)3-4-9-5-6-10-7-9;1-5(2)3-4-6;;;;;/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-8H,3-4H2,1-2H3;5H,3-4,6H2,1-2H3;5*1H4/q+1;;+1;;;;;;/p+2
InChIKeyACUBCZOMPZAXAK-UHFFFAOYSA-P
XLogP10.63
TPSA68.21 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.18
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
The IUPAC name of methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium (CID 157074248) is methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium.
What is the SMILES notation for methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
The canonical SMILES for methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium is C.C.C.C.C.CC(C)CC[NH3+].CC(C)CC[n+]1ccoc1.CC(C)c1ccc(-[n+]2ccccc2)cc1.CC(C)c1ccc(C[n+]2cc[nH]c2)cc1.
What is the InChIKey of methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
The InChIKey is ACUBCZOMPZAXAK-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H16N.C13H16N2.C8H14NO.C5H13N.5CH4/c1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-8(2)3-4-9-5-6-10-7-9;1-5(2)3-4-6;;;;;/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-8H,3-4H2,1-2H3;5H,3-4,6H2,1-2H3;5*1H4/q+1;;+1;;;;;;/p+2.
What are the key properties of methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium has a molecular weight of 708.18 g/mol, XLogP of 10.63, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium is sourced from PubChem (CID 157074248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).