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

C44H75N5O+4 — CID 158012445

IUPACmethane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
SMILESC.C.C.CC(C)CC[n+]1ccoc1.CC(C)c1ccc(-[n+]2ccccc2)cc1.CC(C)c1ccc(C[n+]2cc[nH]c2)cc1.C[NH2+]CCC(C)C
InChIInChI=1S/C14H16N.C13H16N2.C8H14NO.C6H15N.3CH4/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;1-6(2)4-5-7-3;;;/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-8H,3-4H2,1-2H3;6-7H,4-5H2,1-3H3;3*1H4/q+1;;+1;;;;/p+2
InChIKeyFFBCJPXWLVHJAH-UHFFFAOYSA-P
MW690.12 g/mol
LogP9.31
Rot. Bonds11

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

methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium (PubChem CID 158012445) has the molecular formula C44H75N5O+4 and a molecular weight of 690.12 g/mol. Its IUPAC name is methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium.

Molecular Properties

Compound Namemethane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
PubChem CID158012445
Molecular FormulaC44H75N5O+4
Molecular Weight690.12 g/mol
Exact Mass689.59
IUPAC Namemethane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
SMILESC.C.C.CC(C)CC[n+]1ccoc1.CC(C)c1ccc(-[n+]2ccccc2)cc1.CC(C)c1ccc(C[n+]2cc[nH]c2)cc1.C[NH2+]CCC(C)C
InChIInChI=1S/C14H16N.C13H16N2.C8H14NO.C6H15N.3CH4/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;1-6(2)4-5-7-3;;;/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-8H,3-4H2,1-2H3;6-7H,4-5H2,1-3H3;3*1H4/q+1;;+1;;;;/p+2
InChIKeyFFBCJPXWLVHJAH-UHFFFAOYSA-P
XLogP9.31
TPSA57.18 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.12
LogP ≤ 59.31
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-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
The IUPAC name of methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium (CID 158012445) is methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;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-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
The canonical SMILES for methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium is C.C.C.CC(C)CC[n+]1ccoc1.CC(C)c1ccc(-[n+]2ccccc2)cc1.CC(C)c1ccc(C[n+]2cc[nH]c2)cc1.C[NH2+]CCC(C)C.
What is the InChIKey of methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
The InChIKey is FFBCJPXWLVHJAH-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H16N.C13H16N2.C8H14NO.C6H15N.3CH4/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;1-6(2)4-5-7-3;;;/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-8H,3-4H2,1-2H3;6-7H,4-5H2,1-3H3;3*1H4/q+1;;+1;;;;/p+2.
What are the key properties of methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium?
methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium has a molecular weight of 690.12 g/mol, XLogP of 9.31, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium is sourced from PubChem (CID 158012445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).