benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide

C38H38N10O9 — CID 159698082

IUPACbenzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide
SMILESCN.CNC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OC(=O)n1ccnc1)c1ccccc1.O=C(n1ccnc1)n1ccnc1.O=C=O.c1c[nH]cn1
InChIInChI=1S/C11H8N2O3.C8H9NO.C7H6N4O.C7H6O2.C3H4N2.CH5N.CO2/c14-10(9-4-2-1-3-5-9)16-11(15)13-7-6-12-8-13;1-9-8(10)7-5-3-2-4-6-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11;8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1;1-2;2-1-3/h1-8H;2-6H,1H3,(H,9,10);1-6H;1-5H,(H,8,9);1-3H,(H,4,5);2H2,1H3;
InChIKeyMXGQBQOBGWLWBS-UHFFFAOYSA-N
MW778.78 g/mol
LogP4.14
Rot. Bonds3

About benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide

benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide (PubChem CID 159698082) has the molecular formula C38H38N10O9 and a molecular weight of 778.78 g/mol. Its IUPAC name is benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide.

Molecular Properties

Compound Namebenzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide
PubChem CID159698082
Molecular FormulaC38H38N10O9
Molecular Weight778.78 g/mol
Exact Mass778.28
IUPAC Namebenzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide
SMILESCN.CNC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OC(=O)n1ccnc1)c1ccccc1.O=C(n1ccnc1)n1ccnc1.O=C=O.c1c[nH]cn1
InChIInChI=1S/C11H8N2O3.C8H9NO.C7H6N4O.C7H6O2.C3H4N2.CH5N.CO2/c14-10(9-4-2-1-3-5-9)16-11(15)13-7-6-12-8-13;1-9-8(10)7-5-3-2-4-6-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11;8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1;1-2;2-1-3/h1-8H;2-6H,1H3,(H,9,10);1-6H;1-5H,(H,8,9);1-3H,(H,4,5);2H2,1H3;
InChIKeyMXGQBQOBGWLWBS-UHFFFAOYSA-N
XLogP4.14
TPSA269.14 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-N-(4-benzyloxycarbonylaminobutyl)-benzamide
CID 10481632
benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate
CID 67501865
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
carbanide;3-[dibutyl-[(3-ethylimidazol-1-ium-1-yl)methyl]stannyl]benzoic acid;[4-[dibutyl-[(3-ethylimidazol-1-ium-1-yl)methyl]stannyl]phenyl]methanamine;N-[[4-[dibutyl-[(3-ethylimidazol-1-ium-1-yl)methyl]stannyl]phenyl]methyl]-5-(2,5-dioxopyrrolidin-1-yl)-N-methyl-4-oxopentanamide;(2,5-dioxopyrrolidin-1-yl) 3-[dibutyl-[(3-ethylimidazol-1-ium-1-yl)methyl]stannyl]benzoate
CID 159249458
azane;benzoic acid;benzoyl imidazole-1-carboxylate;carbon monoxide;di(imidazol-1-yl)methanone;1H-imidazole;N-methylbenzamide
CID 159270316
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
aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole
CID 159949455
3-imidazol-1-ylpropan-1-amine;N-(3-imidazol-1-ylpropyl)propanamide;methane;methanol;methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate;methyl propanoate;octacontahecta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179-nonaheptacontahectaene
CID 160944469
4-Acetylbenzoic acid;di(imidazol-1-yl)methanone;1-[4-(imidazol-3-ium-1-carbonyl)phenyl]ethanone
CID 161776476
CID 162175323
CID 162175323
4-[[2-[[2-[[2-[(3-Amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]benzoic acid
CID 400702

Frequently Asked Questions

What is the IUPAC name of benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide?
The IUPAC name of benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide (CID 159698082) is benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide.
What is the SMILES notation for benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide?
The canonical SMILES for benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide is CN.CNC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OC(=O)n1ccnc1)c1ccccc1.O=C(n1ccnc1)n1ccnc1.O=C=O.c1c[nH]cn1.
What is the InChIKey of benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide?
The InChIKey is MXGQBQOBGWLWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3.C8H9NO.C7H6N4O.C7H6O2.C3H4N2.CH5N.CO2/c14-10(9-4-2-1-3-5-9)16-11(15)13-7-6-12-8-13;1-9-8(10)7-5-3-2-4-6-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11;8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1;1-2;2-1-3/h1-8H;2-6H,1H3,(H,9,10);1-6H;1-5H,(H,8,9);1-3H,(H,4,5);2H2,1H3;.
What are the key properties of benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide?
benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide has a molecular weight of 778.78 g/mol, XLogP of 4.14, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide is sourced from PubChem (CID 159698082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).