lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane

C96H99AlBr6LiN23O13S — CID 159802487

IUPAClithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane
SMILESC1CCOC1.CCOC(=O)c1ccc2c(c1)CC(N)=N2.CCOC(=O)c1ccc2c(c1)nc(N)n2Cc1cccc(Br)n1.CCOC(=O)c1ccc2nc(N)n(Cc3cccc(Br)n3)c2c1.CS(=O)(=O)OCc1cccc(Br)n1.Nc1nc2cc(CO)ccc2n1Cc1cccc(Br)n1.Nc1nc2ccc(C=O)cc2n1Cc1cccc(Br)n1.Nc1nc2ccc(CO)cc2n1Cc1cccc(Br)n1.[AlH3].[H-].[Li+]
InChIInChI=1S/2C16H15BrN4O2.2C14H13BrN4O.C14H11BrN4O.C11H12N2O2.C7H8BrNO3S.C4H8O.Al.Li.4H/c1-2-23-15(22)10-6-7-13-12(8-10)20-16(18)21(13)9-11-4-3-5-14(17)19-11;1-2-23-15(22)10-6-7-12-13(8-10)21(16(18)20-12)9-11-4-3-5-14(17)19-11;15-13-3-1-2-10(17-13)7-19-12-5-4-9(8-20)6-11(12)18-14(19)16;2*15-13-3-1-2-10(17-13)7-19-12-6-9(8-20)4-5-11(12)18-14(19)16;1-2-15-11(14)7-3-4-9-8(5-7)6-10(12)13-9;1-13(10,11)12-5-6-3-2-4-7(8)9-6;1-2-4-5-3-1;;;;;;/h2*3-8H,2,9H2,1H3,(H2,18,20);2*1-6,20H,7-8H2,(H2,16,18);1-6,8H,7H2,(H2,16,18);3-5H,2,6H2,1H3,(H2,12,13);2-4H,5H2,1H3;1-4H2;;;;;;/q;;;;;;;;;+1;;;;-1
InChIKeyDGZMHLWRKVXBPJ-UHFFFAOYSA-N
MW2328.41 g/mol
LogP12.73
Rot. Bonds22

About lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane

lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane (PubChem CID 159802487) has the molecular formula C96H99AlBr6LiN23O13S and a molecular weight of 2328.41 g/mol. Its IUPAC name is lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane.

Molecular Properties

Compound Namelithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane
PubChem CID159802487
Molecular FormulaC96H99AlBr6LiN23O13S
Molecular Weight2328.41 g/mol
Exact Mass2321.26
IUPAC Namelithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane
SMILESC1CCOC1.CCOC(=O)c1ccc2c(c1)CC(N)=N2.CCOC(=O)c1ccc2c(c1)nc(N)n2Cc1cccc(Br)n1.CCOC(=O)c1ccc2nc(N)n(Cc3cccc(Br)n3)c2c1.CS(=O)(=O)OCc1cccc(Br)n1.Nc1nc2cc(CO)ccc2n1Cc1cccc(Br)n1.Nc1nc2ccc(C=O)cc2n1Cc1cccc(Br)n1.Nc1nc2ccc(CO)cc2n1Cc1cccc(Br)n1.[AlH3].[H-].[Li+]
InChIInChI=1S/2C16H15BrN4O2.2C14H13BrN4O.C14H11BrN4O.C11H12N2O2.C7H8BrNO3S.C4H8O.Al.Li.4H/c1-2-23-15(22)10-6-7-13-12(8-10)20-16(18)21(13)9-11-4-3-5-14(17)19-11;1-2-23-15(22)10-6-7-12-13(8-10)21(16(18)20-12)9-11-4-3-5-14(17)19-11;15-13-3-1-2-10(17-13)7-19-12-5-4-9(8-20)6-11(12)18-14(19)16;2*15-13-3-1-2-10(17-13)7-19-12-6-9(8-20)4-5-11(12)18-14(19)16;1-2-15-11(14)7-3-4-9-8(5-7)6-10(12)13-9;1-13(10,11)12-5-6-3-2-4-7(8)9-6;1-2-4-5-3-1;;;;;;/h2*3-8H,2,9H2,1H3,(H2,18,20);2*1-6,20H,7-8H2,(H2,16,18);1-6,8H,7H2,(H2,16,18);3-5H,2,6H2,1H3,(H2,12,13);2-4H,5H2,1H3;1-4H2;;;;;;/q;;;;;;;;;+1;;;;-1
InChIKeyDGZMHLWRKVXBPJ-UHFFFAOYSA-N
XLogP12.73
TPSA523.95 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms141
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002328.41
LogP ≤ 512.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane?
The IUPAC name of lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane (CID 159802487) is lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane.
What is the SMILES notation for lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane?
The canonical SMILES for lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane is C1CCOC1.CCOC(=O)c1ccc2c(c1)CC(N)=N2.CCOC(=O)c1ccc2c(c1)nc(N)n2Cc1cccc(Br)n1.CCOC(=O)c1ccc2nc(N)n(Cc3cccc(Br)n3)c2c1.CS(=O)(=O)OCc1cccc(Br)n1.Nc1nc2cc(CO)ccc2n1Cc1cccc(Br)n1.Nc1nc2ccc(C=O)cc2n1Cc1cccc(Br)n1.Nc1nc2ccc(CO)cc2n1Cc1cccc(Br)n1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane?
The InChIKey is DGZMHLWRKVXBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15BrN4O2.2C14H13BrN4O.C14H11BrN4O.C11H12N2O2.C7H8BrNO3S.C4H8O.Al.Li.4H/c1-2-23-15(22)10-6-7-13-12(8-10)20-16(18)21(13)9-11-4-3-5-14(17)19-11;1-2-23-15(22)10-6-7-12-13(8-10)21(16(18)20-12)9-11-4-3-5-14(17)19-11;15-13-3-1-2-10(17-13)7-19-12-5-4-9(8-20)6-11(12)18-14(19)16;2*15-13-3-1-2-10(17-13)7-19-12-6-9(8-20)4-5-11(12)18-14(19)16;1-2-15-11(14)7-3-4-9-8(5-7)6-10(12)13-9;1-13(10,11)12-5-6-3-2-4-7(8)9-6;1-2-4-5-3-1;;;;;;/h2*3-8H,2,9H2,1H3,(H2,18,20);2*1-6,20H,7-8H2,(H2,16,18);1-6,8H,7H2,(H2,16,18);3-5H,2,6H2,1H3,(H2,12,13);2-4H,5H2,1H3;1-4H2;;;;;;/q;;;;;;;;;+1;;;;-1.
What are the key properties of lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane?
lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane has a molecular weight of 2328.41 g/mol, XLogP of 12.73, 22 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane is sourced from PubChem (CID 159802487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).