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

C98H177N9O17 — CID 162020561

IUPAC3-[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
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(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H31N3O.C17H35NO2.C16H36N.C15H33NO7.C13H10N2.C13H27NO5.C7H6O2/c1-3-7-15(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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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/h15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;1-9H,(H,14,15);2-13H2,1H3;1-5H,(H,8,9)/q;;+1;;;;/p-1
InChIKeyYURQSCRLJCGARK-UHFFFAOYSA-M
MW1753.54 g/mol
LogP13.07
Rot. Bonds61

About 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

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 (PubChem CID 162020561) has the molecular formula C98H177N9O17 and a molecular weight of 1753.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162020561
Molecular FormulaC98H177N9O17
Molecular Weight1753.54 g/mol
Exact Mass1752.33
IUPAC Name3-[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
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(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H31N3O.C17H35NO2.C16H36N.C15H33NO7.C13H10N2.C13H27NO5.C7H6O2/c1-3-7-15(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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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/h15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;1-9H,(H,14,15);2-13H2,1H3;1-5H,(H,8,9)/q;;+1;;;;/p-1
InChIKeyYURQSCRLJCGARK-UHFFFAOYSA-M
XLogP13.07
TPSA296.04 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds61
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.54
LogP ≤ 513.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]-3H-benzimidazole-5-carboxylic acid
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(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9895634
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948253
[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate
CID 91200007
(2R)-2-(2-benzoyloxyethylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid
CID 155383305
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
[2-[3-[(E)-2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate
CID 145730507
[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate
CID 161267554
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
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(2R)-3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
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(2S)-3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9852495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is YURQSCRLJCGARK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31N3O.C17H35NO2.C16H36N.C15H33NO7.C13H10N2.C13H27NO5.C7H6O2/c1-3-7-15(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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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/h15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;1-9H,(H,14,15);2-13H2,1H3;1-5H,(H,8,9)/q;;+1;;;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1753.54 g/mol, XLogP of 13.07, 61 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162020561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).