CID 159695466

C35H45ClLiN9O10 — CID 159695466

IUPAC—
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)O)n(-c2ncccc2C)n1.Cc1cccnc1N.NCl.O.[Li+].[OH-]
InChIInChI=1S/C12H13N3O2.C11H11N3O2.C6H8N2.C6H8O4.ClH2N.Li.2H2O/c1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-7-4-3-5-12-10(7)14-9(11(15)16)6-8(2)13-14;1-5-3-2-4-8-6(5)7;1-4(7)3-5(8)6(9)10-2;1-2;;;/h4-7H,1-3H3;3-6H,1-2H3,(H,15,16);2-4H,1H3,(H2,7,8);3H2,1-2H3;2H2;;2*1H2/q;;;;;+1;;/p-1
InChIKeyXMVZRBGCFHBTCS-UHFFFAOYSA-M
MW794.19 g/mol
LogP0.03
Rot. Bonds7

About CID 159695466

CID 159695466 (PubChem CID 159695466) has the molecular formula C35H45ClLiN9O10 and a molecular weight of 794.19 g/mol.

Molecular Properties

Compound NameCID 159695466
PubChem CID159695466
Molecular FormulaC35H45ClLiN9O10
Molecular Weight794.19 g/mol
Exact Mass793.31
IUPAC Name—
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)O)n(-c2ncccc2C)n1.Cc1cccnc1N.NCl.O.[Li+].[OH-]
InChIInChI=1S/C12H13N3O2.C11H11N3O2.C6H8N2.C6H8O4.ClH2N.Li.2H2O/c1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-7-4-3-5-12-10(7)14-9(11(15)16)6-8(2)13-14;1-5-3-2-4-8-6(5)7;1-4(7)3-5(8)6(9)10-2;1-2;;;/h4-7H,1-3H3;3-6H,1-2H3,(H,15,16);2-4H,1H3,(H2,7,8);3H2,1-2H3;2H2;;2*1H2/q;;;;;+1;;/p-1
InChIKeyXMVZRBGCFHBTCS-UHFFFAOYSA-M
XLogP0.03
TPSA311.89 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.19
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159695466?
The IUPAC name of CID 159695466 (CID 159695466) is not available.
What is the SMILES notation for CID 159695466?
The canonical SMILES for CID 159695466 is COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)O)n(-c2ncccc2C)n1.Cc1cccnc1N.NCl.O.[Li+].[OH-].
What is the InChIKey of CID 159695466?
The InChIKey is XMVZRBGCFHBTCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2.C11H11N3O2.C6H8N2.C6H8O4.ClH2N.Li.2H2O/c1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-7-4-3-5-12-10(7)14-9(11(15)16)6-8(2)13-14;1-5-3-2-4-8-6(5)7;1-4(7)3-5(8)6(9)10-2;1-2;;;/h4-7H,1-3H3;3-6H,1-2H3,(H,15,16);2-4H,1H3,(H2,7,8);3H2,1-2H3;2H2;;2*1H2/q;;;;;+1;;/p-1.
What are the key properties of CID 159695466?
CID 159695466 has a molecular weight of 794.19 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159695466 is sourced from PubChem (CID 159695466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).