lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide

C77H96ILiN14O10 — CID 157071251

IUPAClithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide
SMILESC1CCOC1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCI.CCN(CC)CC.CCOc1ccc2c(c1)ncn2-c1ccc(N)cc1.CCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.Nc1ccc(-n2cnc3cc(O)ccc32)cc1.[Li+].[OH-]
InChIInChI=1S/C23H25N5O3.C15H15N3O.C14H16N2O3.C13H11N3O.C6H15N.C4H8O.C2H5I.Li.H2O/c1-5-30-17-10-11-19-18(12-17)24-14-28(19)16-8-6-15(7-9-16)25-22(29)26-21-13-20(31-27-21)23(2,3)4;1-2-19-13-7-8-15-14(9-13)17-10-18(15)12-5-3-11(16)4-6-12;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;14-9-1-3-10(4-2-9)16-8-15-12-7-11(17)5-6-13(12)16;1-4-7(5-2)6-3;1-2-4-5-3-1;1-2-3;;/h6-14H,5H2,1-4H3,(H2,25,26,27,29);3-10H,2,16H2,1H3;4-9H,1-3H3,(H,15,16,17);1-8,17H,14H2;4-6H2,1-3H3;1-4H2;2H2,1H3;;1H2/q;;;;;;;+1;/p-1
InChIKeyACLNMCWBVXBXQO-UHFFFAOYSA-M
MW1511.55 g/mol
LogP14.67
Rot. Bonds14

About lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide

lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide (PubChem CID 157071251) has the molecular formula C77H96ILiN14O10 and a molecular weight of 1511.55 g/mol. Its IUPAC name is lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide.

Molecular Properties

Compound Namelithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide
PubChem CID157071251
Molecular FormulaC77H96ILiN14O10
Molecular Weight1511.55 g/mol
Exact Mass1510.66
IUPAC Namelithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide
SMILESC1CCOC1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCI.CCN(CC)CC.CCOc1ccc2c(c1)ncn2-c1ccc(N)cc1.CCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.Nc1ccc(-n2cnc3cc(O)ccc32)cc1.[Li+].[OH-]
InChIInChI=1S/C23H25N5O3.C15H15N3O.C14H16N2O3.C13H11N3O.C6H15N.C4H8O.C2H5I.Li.H2O/c1-5-30-17-10-11-19-18(12-17)24-14-28(19)16-8-6-15(7-9-16)25-22(29)26-21-13-20(31-27-21)23(2,3)4;1-2-19-13-7-8-15-14(9-13)17-10-18(15)12-5-3-11(16)4-6-12;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;14-9-1-3-10(4-2-9)16-8-15-12-7-11(17)5-6-13(12)16;1-4-7(5-2)6-3;1-2-4-5-3-1;1-2-3;;/h6-14H,5H2,1-4H3,(H2,25,26,27,29);3-10H,2,16H2,1H3;4-9H,1-3H3,(H,15,16,17);1-8,17H,14H2;4-6H2,1-3H3;1-4H2;2H2,1H3;;1H2/q;;;;;;;+1;/p-1
InChIKeyACLNMCWBVXBXQO-UHFFFAOYSA-M
XLogP14.67
TPSA318.18 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001511.55
LogP ≤ 514.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide?
The IUPAC name of lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide (CID 157071251) is lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide.
What is the SMILES notation for lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide?
The canonical SMILES for lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide is C1CCOC1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCI.CCN(CC)CC.CCOc1ccc2c(c1)ncn2-c1ccc(N)cc1.CCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.Nc1ccc(-n2cnc3cc(O)ccc32)cc1.[Li+].[OH-].
What is the InChIKey of lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide?
The InChIKey is ACLNMCWBVXBXQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N5O3.C15H15N3O.C14H16N2O3.C13H11N3O.C6H15N.C4H8O.C2H5I.Li.H2O/c1-5-30-17-10-11-19-18(12-17)24-14-28(19)16-8-6-15(7-9-16)25-22(29)26-21-13-20(31-27-21)23(2,3)4;1-2-19-13-7-8-15-14(9-13)17-10-18(15)12-5-3-11(16)4-6-12;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;14-9-1-3-10(4-2-9)16-8-15-12-7-11(17)5-6-13(12)16;1-4-7(5-2)6-3;1-2-4-5-3-1;1-2-3;;/h6-14H,5H2,1-4H3,(H2,25,26,27,29);3-10H,2,16H2,1H3;4-9H,1-3H3,(H,15,16,17);1-8,17H,14H2;4-6H2,1-3H3;1-4H2;2H2,1H3;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide?
lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide has a molecular weight of 1511.55 g/mol, XLogP of 14.67, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(4-aminophenyl)benzimidazol-5-ol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-ethoxybenzimidazol-1-yl)phenyl]urea;N,N-diethylethanamine;4-(5-ethoxybenzimidazol-1-yl)aniline;iodoethane;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide is sourced from PubChem (CID 157071251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).