bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid

C49H60N4O12+2 — CID 159961334

IUPACbis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1-c1ccccc1C(=O)O.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCCC[n+]1cc[nH]c1.CCCC[n+]1cc[nH]c1
InChIInChI=1S/C20H18O6.C15H16O6.2C7H12N2/c1-13(2)19(23)25-11-12-26-20(24)17-10-6-4-8-15(17)14-7-3-5-9-16(14)18(21)22;1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;2*1-2-3-5-9-6-4-8-7-9/h3-10H,1,11-12H2,2H3,(H,21,22);2-4,7-8H,1,5-6,9-10H2,(H,17,18);2*4,6-7H,2-3,5H2,1H3/p+2
InChIKeyODJHSDICRMGTAI-UHFFFAOYSA-P
MW897.03 g/mol
LogP7.58
Rot. Bonds21

About bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid

bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid (PubChem CID 159961334) has the molecular formula C49H60N4O12+2 and a molecular weight of 897.03 g/mol. Its IUPAC name is bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid.

Molecular Properties

Compound Namebis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
PubChem CID159961334
Molecular FormulaC49H60N4O12+2
Molecular Weight897.03 g/mol
Exact Mass896.42
IUPAC Namebis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1-c1ccccc1C(=O)O.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCCC[n+]1cc[nH]c1.CCCC[n+]1cc[nH]c1
InChIInChI=1S/C20H18O6.C15H16O6.2C7H12N2/c1-13(2)19(23)25-11-12-26-20(24)17-10-6-4-8-15(17)14-7-3-5-9-16(14)18(21)22;1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;2*1-2-3-5-9-6-4-8-7-9/h3-10H,1,11-12H2,2H3,(H,21,22);2-4,7-8H,1,5-6,9-10H2,(H,17,18);2*4,6-7H,2-3,5H2,1H3/p+2
InChIKeyODJHSDICRMGTAI-UHFFFAOYSA-P
XLogP7.58
TPSA219.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.03
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 162264942
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate
CID 160829372
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
ethylbenzene;2-hydroxyethyl prop-2-enoate;propyl 2-methylprop-2-enoate
CID 123212080
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806

Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
The IUPAC name of bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid (CID 159961334) is bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid.
What is the SMILES notation for bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
The canonical SMILES for bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid is C=C(C)C(=O)OCCOC(=O)c1ccccc1-c1ccccc1C(=O)O.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCCC[n+]1cc[nH]c1.CCCC[n+]1cc[nH]c1.
What is the InChIKey of bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
The InChIKey is ODJHSDICRMGTAI-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H18O6.C15H16O6.2C7H12N2/c1-13(2)19(23)25-11-12-26-20(24)17-10-6-4-8-15(17)14-7-3-5-9-16(14)18(21)22;1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;2*1-2-3-5-9-6-4-8-7-9/h3-10H,1,11-12H2,2H3,(H,21,22);2-4,7-8H,1,5-6,9-10H2,(H,17,18);2*4,6-7H,2-3,5H2,1H3/p+2.
What are the key properties of bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid has a molecular weight of 897.03 g/mol, XLogP of 7.58, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid is sourced from PubChem (CID 159961334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).