benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole

C106H187N9O17+2 — CID 159490923

IUPACbenzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCCCC[N+](CCCCC)(CCCCC)CC(O)O.CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.O=C(O)c1ccccc1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C21H16N2.C17H31N3O.C17H38NO2.C16H36N.C15H33NO7.C13H27NO5.C7H6O2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-4-7-10-13-18(16-17(19)20,14-11-8-5-2)15-12-9-6-3;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-15-8-9-18-12-13-19-11-10-17-7-4-14-2-5-16-6-3-14;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);15-16H,1-14H2,(H,18,19);17,19-20H,4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;2-13H2,1H3;1-5H,(H,8,9)/q;;2*+1;;;
InChIKeyZOXLGANPXVOSHI-UHFFFAOYSA-N
MW1859.71 g/mol
LogP17.15
Rot. Bonds63

About benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole

benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole (PubChem CID 159490923) has the molecular formula C106H187N9O17+2 and a molecular weight of 1859.71 g/mol. Its IUPAC name is benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole.

Molecular Properties

Compound Namebenzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole
PubChem CID159490923
Molecular FormulaC106H187N9O17+2
Molecular Weight1859.71 g/mol
Exact Mass1858.40
IUPAC Namebenzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCCCC[N+](CCCCC)(CCCCC)CC(O)O.CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.O=C(O)c1ccccc1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C21H16N2.C17H31N3O.C17H38NO2.C16H36N.C15H33NO7.C13H27NO5.C7H6O2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-4-7-10-13-18(16-17(19)20,14-11-8-5-2)15-12-9-6-3;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-15-8-9-18-12-13-19-11-10-17-7-4-14-2-5-16-6-3-14;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);15-16H,1-14H2,(H,18,19);17,19-20H,4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;2-13H2,1H3;1-5H,(H,8,9)/q;;2*+1;;;
InChIKeyZOXLGANPXVOSHI-UHFFFAOYSA-N
XLogP17.15
TPSA293.54 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds63
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001859.71
LogP ≤ 517.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-difluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;triphenylazanium;2,4,5-triphenyl-1H-imidazole;benzoate
CID 157508186
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 158381157
N,N'-dicyclohexylmorpholine-4-carboximidamide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;2-methylbutan-2-yl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;2-methylbutan-2-yl 2-(isocyanomethyl)benzimidazole-1-carboxylate;tetrabutylazanium;benzoate
CID 158466881
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;4-[5-[2-(2-methoxyethoxy)ethoxy]pentyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate
CID 158538455
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;2-phenyl-1H-benzimidazole;tetrabutylazanium;2-(tripentylazaniumyl)acetate;benzoate
CID 162020561
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 162040816
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 162088395

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?
The IUPAC name of benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole (CID 159490923) is benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole.
What is the SMILES notation for benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?
The canonical SMILES for benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole is C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCCCC[N+](CCCCC)(CCCCC)CC(O)O.CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.O=C(O)c1ccccc1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?
The InChIKey is ZOXLGANPXVOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2.C17H31N3O.C17H38NO2.C16H36N.C15H33NO7.C13H27NO5.C7H6O2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-4-7-10-13-18(16-17(19)20,14-11-8-5-2)15-12-9-6-3;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-15-8-9-18-12-13-19-11-10-17-7-4-14-2-5-16-6-3-14;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);15-16H,1-14H2,(H,18,19);17,19-20H,4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;2-13H2,1H3;1-5H,(H,8,9)/q;;2*+1;;;.
What are the key properties of benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?
benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole has a molecular weight of 1859.71 g/mol, XLogP of 17.15, 63 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;2,2-dihydroxyethyl(tripentyl)azanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole is sourced from PubChem (CID 159490923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).