lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide

C47H63BrLiN3O13 — CID 159568868

IUPAClithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide
SMILESC1CC2(CCN1)OCCO2.COC(=O)c1ccc(C)c(Br)c1.COC(=O)c1ccc(C)c(N2CCC3(CC2)OCCO3)c1.Cc1ccc(C(=O)O)cc1N1CCC2(CC1)OCCO2.[Li+].[OH-]
InChIInChI=1S/C16H21NO4.C15H19NO4.C9H9BrO2.C7H13NO2.Li.H2O/c1-12-3-4-13(15(18)19-2)11-14(12)17-7-5-16(6-8-17)20-9-10-21-16;1-11-2-3-12(14(17)18)10-13(11)16-6-4-15(5-7-16)19-8-9-20-15;1-6-3-4-7(5-8(6)10)9(11)12-2;1-3-8-4-2-7(1)9-5-6-10-7;;/h3-4,11H,5-10H2,1-2H3;2-3,10H,4-9H2,1H3,(H,17,18);3-5H,1-2H3;8H,1-6H2;;1H2/q;;;;+1;/p-1
InChIKeyMHODMTAFNJPJDM-UHFFFAOYSA-M
MW964.87 g/mol
LogP3.65
Rot. Bonds5

About lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide

lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide (PubChem CID 159568868) has the molecular formula C47H63BrLiN3O13 and a molecular weight of 964.87 g/mol. Its IUPAC name is lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide.

Molecular Properties

Compound Namelithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide
PubChem CID159568868
Molecular FormulaC47H63BrLiN3O13
Molecular Weight964.87 g/mol
Exact Mass963.37
IUPAC Namelithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide
SMILESC1CC2(CCN1)OCCO2.COC(=O)c1ccc(C)c(Br)c1.COC(=O)c1ccc(C)c(N2CCC3(CC2)OCCO3)c1.Cc1ccc(C(=O)O)cc1N1CCC2(CC1)OCCO2.[Li+].[OH-]
InChIInChI=1S/C16H21NO4.C15H19NO4.C9H9BrO2.C7H13NO2.Li.H2O/c1-12-3-4-13(15(18)19-2)11-14(12)17-7-5-16(6-8-17)20-9-10-21-16;1-11-2-3-12(14(17)18)10-13(11)16-6-4-15(5-7-16)19-8-9-20-15;1-6-3-4-7(5-8(6)10)9(11)12-2;1-3-8-4-2-7(1)9-5-6-10-7;;/h3-4,11H,5-10H2,1-2H3;2-3,10H,4-9H2,1H3,(H,17,18);3-5H,1-2H3;8H,1-6H2;;1H2/q;;;;+1;/p-1
InChIKeyMHODMTAFNJPJDM-UHFFFAOYSA-M
XLogP3.65
TPSA193.79 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide?
The IUPAC name of lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide (CID 159568868) is lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide.
What is the SMILES notation for lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide?
The canonical SMILES for lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide is C1CC2(CCN1)OCCO2.COC(=O)c1ccc(C)c(Br)c1.COC(=O)c1ccc(C)c(N2CCC3(CC2)OCCO3)c1.Cc1ccc(C(=O)O)cc1N1CCC2(CC1)OCCO2.[Li+].[OH-].
What is the InChIKey of lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide?
The InChIKey is MHODMTAFNJPJDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO4.C15H19NO4.C9H9BrO2.C7H13NO2.Li.H2O/c1-12-3-4-13(15(18)19-2)11-14(12)17-7-5-16(6-8-17)20-9-10-21-16;1-11-2-3-12(14(17)18)10-13(11)16-6-4-15(5-7-16)19-8-9-20-15;1-6-3-4-7(5-8(6)10)9(11)12-2;1-3-8-4-2-7(1)9-5-6-10-7;;/h3-4,11H,5-10H2,1-2H3;2-3,10H,4-9H2,1H3,(H,17,18);3-5H,1-2H3;8H,1-6H2;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide?
lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide has a molecular weight of 964.87 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide is sourced from PubChem (CID 159568868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).