benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate

C53H72N12O13 — CID 159391684

IUPACbenzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate
SMILESC=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)NCCC[n+]1cc[nH]c1.C=C(C)C(=O)OCCNC(=O)NCCCn1ccnc1.NCCCn1ccnc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C13H20N4O3.C7H9NO3.2C7H6O2.C6H11N3/c2*1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17;1-6(2)7(10)11-4-3-8-5-9;2*8-7(9)6-4-2-1-3-5-6;7-2-1-4-9-5-3-8-6-9/h2*5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19);1,3-4H2,2H3;2*1-5H,(H,8,9);3,5-6H,1-2,4,7H2
InChIKeyUNFSXQBMRYFFPN-UHFFFAOYSA-N
MW1085.23 g/mol
LogP2.91
Rot. Bonds25

About benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate

benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate (PubChem CID 159391684) has the molecular formula C53H72N12O13 and a molecular weight of 1085.23 g/mol. Its IUPAC name is benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate.

Molecular Properties

Compound Namebenzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate
PubChem CID159391684
Molecular FormulaC53H72N12O13
Molecular Weight1085.23 g/mol
Exact Mass1084.53
IUPAC Namebenzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate
SMILESC=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)NCCC[n+]1cc[nH]c1.C=C(C)C(=O)OCCNC(=O)NCCCn1ccnc1.NCCCn1ccnc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C13H20N4O3.C7H9NO3.2C7H6O2.C6H11N3/c2*1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17;1-6(2)7(10)11-4-3-8-5-9;2*8-7(9)6-4-2-1-3-5-6;7-2-1-4-9-5-3-8-6-9/h2*5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19);1,3-4H2,2H3;2*1-5H,(H,8,9);3,5-6H,1-2,4,7H2
InChIKeyUNFSXQBMRYFFPN-UHFFFAOYSA-N
XLogP2.91
TPSA349.35 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.23
LogP ≤ 52.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid-2,2'-biimidazole (2/1)
CID 139080081
bis(1H-imidazole);terephthalic acid
CID 70395419
carbanide;1-[4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]-N-methylmethanamine;4-[dibutyl-[(3-ethylimidazol-1-ium-1-yl)methyl]stannyl]-N-(2-piperidin-1-ylethyl)benzamide;ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate
CID 157739283
tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane
CID 158347607
azane;benzoic acid;benzoyl imidazole-1-carboxylate;carbon monoxide;di(imidazol-1-yl)methanone;1H-imidazole;N-methylbenzamide
CID 159270316
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
benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide
CID 159698082
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
2-[3-(1H-imidazol-3-ium-3-yl)propanoyloxy]ethyl 2-methylprop-2-enoate;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;bis(2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid)
CID 160019710
4-Acetylbenzoic acid;di(imidazol-1-yl)methanone;1-[4-(imidazol-3-ium-1-carbonyl)phenyl]ethanone
CID 161776476
benzoic acid;copper;bis(1H-imidazole)
CID 10895497
[2-[[2-[Bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate
CID 122383272

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate?
The IUPAC name of benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate (CID 159391684) is benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate.
What is the SMILES notation for benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate?
The canonical SMILES for benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate is C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)NCCC[n+]1cc[nH]c1.C=C(C)C(=O)OCCNC(=O)NCCCn1ccnc1.NCCCn1ccnc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate?
The InChIKey is UNFSXQBMRYFFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20N4O3.C7H9NO3.2C7H6O2.C6H11N3/c2*1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17;1-6(2)7(10)11-4-3-8-5-9;2*8-7(9)6-4-2-1-3-5-6;7-2-1-4-9-5-3-8-6-9/h2*5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19);1,3-4H2,2H3;2*1-5H,(H,8,9);3,5-6H,1-2,4,7H2.
What are the key properties of benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate?
benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate has a molecular weight of 1085.23 g/mol, XLogP of 2.91, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-[3-(1H-imidazol-3-ium-3-yl)propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;benzoate is sourced from PubChem (CID 159391684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).