2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

C27H35N4O9+ — CID 159481554

IUPAC2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCNC(=O)NCCC[n+]1cc[nH]c1.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O6.C13H20N4O3/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17/h3-6H,1,7-8H2,2H3,(H,15,16);5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19)/p+1
InChIKeyBYOPYBCWYSUTPF-UHFFFAOYSA-O
MW559.60 g/mol
LogP1.77
Rot. Bonds14

About 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (PubChem CID 159481554) has the molecular formula C27H35N4O9+ and a molecular weight of 559.60 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
PubChem CID159481554
Molecular FormulaC27H35N4O9+
Molecular Weight559.60 g/mol
Exact Mass559.24
IUPAC Name2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCNC(=O)NCCC[n+]1cc[nH]c1.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O6.C13H20N4O3/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17/h3-6H,1,7-8H2,2H3,(H,15,16);5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19)/p+1
InChIKeyBYOPYBCWYSUTPF-UHFFFAOYSA-O
XLogP1.77
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

1H-imidazole;phthalic acid
CID 71447033
Benzoylmetronidazole-maleic acid (1/1)
CID 139062927
2-[3-(Imidazol-1-yl)propylamino]2,2-dimethylethyl benzoate dihydrochloride
CID 18349717
[2-(3-Imidazol-1-ylpropylamino)-2-methylpropyl] benzoate
CID 18349718
1H-imidazole;phthalic acid;hydrate
CID 20553876
2,3-dimethyl-1H-imidazol-3-ium;2-ethoxycarbonylbenzoic acid
CID 21977192
2-(1H-imidazol-2-yloxycarbonyl)benzoic acid
CID 57259829
2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid
CID 70432647
2-[1-(1H-imidazol-2-yl)pent-4-en-2-yloxycarbonyl]benzoic acid
CID 70434301
bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate
CID 70434304
2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid
CID 70434305
1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate
CID 70515217

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (CID 159481554) is 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is C=C(C)C(=O)OCCNC(=O)NCCC[n+]1cc[nH]c1.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The InChIKey is BYOPYBCWYSUTPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14O6.C13H20N4O3/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17/h3-6H,1,7-8H2,2H3,(H,15,16);5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19)/p+1.
What are the key properties of 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid has a molecular weight of 559.60 g/mol, XLogP of 1.77, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 159481554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).