3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride

C30H37BrClN5O5 — CID 158095953

IUPAC3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride
SMILESCc1cc(C)c(-n2cc[n+](CC(=O)C(C)(C)C)c2)c(C)c1.O=C(O)CC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1.[Br-].[Cl-]
InChIInChI=1S/C18H25N2O.C12H11N3O4.BrH.ClH/c1-13-9-14(2)17(15(3)10-13)20-8-7-19(12-20)11-16(21)18(4,5)6;16-12(17)5-6-13-7-8-14(9-13)10-1-3-11(4-2-10)15(18)19;;/h7-10,12H,11H2,1-6H3;1-4,7-9H,5-6H2;2*1H/q+1;;;/p-1
InChIKeyZMVJAOUDKLMCKF-UHFFFAOYSA-M
MW663.01 g/mol
LogP-1.54
Rot. Bonds8

About 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride

3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride (PubChem CID 158095953) has the molecular formula C30H37BrClN5O5 and a molecular weight of 663.01 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride
PubChem CID158095953
Molecular FormulaC30H37BrClN5O5
Molecular Weight663.01 g/mol
Exact Mass661.17
IUPAC Name3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride
SMILESCc1cc(C)c(-n2cc[n+](CC(=O)C(C)(C)C)c2)c(C)c1.O=C(O)CC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1.[Br-].[Cl-]
InChIInChI=1S/C18H25N2O.C12H11N3O4.BrH.ClH/c1-13-9-14(2)17(15(3)10-13)20-8-7-19(12-20)11-16(21)18(4,5)6;16-12(17)5-6-13-7-8-14(9-13)10-1-3-11(4-2-10)15(18)19;;/h7-10,12H,11H2,1-6H3;1-4,7-9H,5-6H2;2*1H/q+1;;;/p-1
InChIKeyZMVJAOUDKLMCKF-UHFFFAOYSA-M
XLogP-1.54
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.01
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride?
The IUPAC name of 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride (CID 158095953) is 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride.
What is the SMILES notation for 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride?
The canonical SMILES for 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride is Cc1cc(C)c(-n2cc[n+](CC(=O)C(C)(C)C)c2)c(C)c1.O=C(O)CC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1.[Br-].[Cl-].
What is the InChIKey of 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride?
The InChIKey is ZMVJAOUDKLMCKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25N2O.C12H11N3O4.BrH.ClH/c1-13-9-14(2)17(15(3)10-13)20-8-7-19(12-20)11-16(21)18(4,5)6;16-12(17)5-6-13-7-8-14(9-13)10-1-3-11(4-2-10)15(18)19;;/h7-10,12H,11H2,1-6H3;1-4,7-9H,5-6H2;2*1H/q+1;;;/p-1.
What are the key properties of 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride?
3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride has a molecular weight of 663.01 g/mol, XLogP of -1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride is sourced from PubChem (CID 158095953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).