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

C85H147N9O14 — CID 158466881

IUPACN,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
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCC(C)(C)OC(=O)N1CCC(OC(=O)C2CCCCC2)CC1.CCCC[N+](CCCC)(CCCC)CCCC.COCCCN(CCOCCO)CCOCCO.O=C([O-])c1ccccc1.[C-]#[N+]Cc1nc2ccccc2n1C(=O)OC(C)(C)CC
InChIInChI=1S/C18H31NO4.C17H31N3O.C16H36N.C15H17N3O2.C12H27NO5.C7H6O2/c1-4-18(2,3)23-17(21)19-12-10-15(11-13-19)22-16(20)14-8-6-5-7-9-14;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-15(2,3)20-14(19)18-12-9-7-6-8-11(12)17-13(18)10-16-4;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;8-7(9)6-4-2-1-3-5-6/h14-15H,4-13H2,1-3H3;15-16H,1-14H2,(H,18,19);5-16H2,1-4H3;6-9H,5,10H2,1-3H3;14-15H,2-12H2,1H3;1-5H,(H,8,9)/q;;+1;;;/p-1
InChIKeyHFWAQKIWKBBZPQ-UHFFFAOYSA-M
MW1519.16 g/mol
LogP14.85
Rot. Bonds36

About 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

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 (PubChem CID 158466881) has the molecular formula C85H147N9O14 and a molecular weight of 1519.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID158466881
Molecular FormulaC85H147N9O14
Molecular Weight1519.16 g/mol
Exact Mass1518.11
IUPAC NameN,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
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCC(C)(C)OC(=O)N1CCC(OC(=O)C2CCCCC2)CC1.CCCC[N+](CCCC)(CCCC)CCCC.COCCCN(CCOCCO)CCOCCO.O=C([O-])c1ccccc1.[C-]#[N+]Cc1nc2ccccc2n1C(=O)OC(C)(C)CC
InChIInChI=1S/C18H31NO4.C17H31N3O.C16H36N.C15H17N3O2.C12H27NO5.C7H6O2/c1-4-18(2,3)23-17(21)19-12-10-15(11-13-19)22-16(20)14-8-6-5-7-9-14;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-15(2,3)20-14(19)18-12-9-7-6-8-11(12)17-13(18)10-16-4;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;8-7(9)6-4-2-1-3-5-6/h14-15H,4-13H2,1-3H3;15-16H,1-14H2,(H,18,19);5-16H2,1-4H3;6-9H,5,10H2,1-3H3;14-15H,2-12H2,1H3;1-5H,(H,8,9)/q;;+1;;;/p-1
InChIKeyHFWAQKIWKBBZPQ-UHFFFAOYSA-M
XLogP14.85
TPSA252.70 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001519.16
LogP ≤ 514.85
H-Bond Donors ≤ 53
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCC(C)(C)OC(=O)N1CCC(OC(=O)C2CCCCC2)CC1.CCCC[N+](CCCC)(CCCC)CCCC.COCCCN(CCOCCO)CCOCCO.O=C([O-])c1ccccc1.[C-]#[N+]Cc1nc2ccccc2n1C(=O)OC(C)(C)CC.
What is the InChIKey of 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?
The InChIKey is HFWAQKIWKBBZPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31NO4.C17H31N3O.C16H36N.C15H17N3O2.C12H27NO5.C7H6O2/c1-4-18(2,3)23-17(21)19-12-10-15(11-13-19)22-16(20)14-8-6-5-7-9-14;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-15(2,3)20-14(19)18-12-9-7-6-8-11(12)17-13(18)10-16-4;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;8-7(9)6-4-2-1-3-5-6/h14-15H,4-13H2,1-3H3;15-16H,1-14H2,(H,18,19);5-16H2,1-4H3;6-9H,5,10H2,1-3H3;14-15H,2-12H2,1H3;1-5H,(H,8,9)/q;;+1;;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1519.16 g/mol, XLogP of 14.85, 36 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158466881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).