CID 161036742

C11H18N4NaO8S — CID 161036742

IUPAC—
SMILESCN(C)C(=O)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na]
InChIInChI=1S/C11H18N4O8S.Na/c1-13(2)9(16)6-22-12-10(17)8-4-3-7-5-14(8)11(18)15(7)23-24(19,20)21;/h7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);/t7-,8+;/m1./s1
InChIKeyUAISIOCNLNXTSS-WLYNEOFISA-N
MW389.34 g/mol
LogP-2.26
Rot. Bonds6

About CID 161036742

CID 161036742 (PubChem CID 161036742) has the molecular formula C11H18N4NaO8S and a molecular weight of 389.34 g/mol.

Molecular Properties

Compound NameCID 161036742
PubChem CID161036742
Molecular FormulaC11H18N4NaO8S
Molecular Weight389.34 g/mol
Exact Mass389.07
IUPAC Name—
SMILESCN(C)C(=O)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na]
InChIInChI=1S/C11H18N4O8S.Na/c1-13(2)9(16)6-22-12-10(17)8-4-3-7-5-14(8)11(18)15(7)23-24(19,20)21;/h7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);/t7-,8+;/m1./s1
InChIKeyUAISIOCNLNXTSS-WLYNEOFISA-N
XLogP-2.26
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696516
[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140619789
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426887
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387990
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696526
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
CID 118073928

Frequently Asked Questions

What is the IUPAC name of CID 161036742?
The IUPAC name of CID 161036742 (CID 161036742) is not available.
What is the SMILES notation for CID 161036742?
The canonical SMILES for CID 161036742 is CN(C)C(=O)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na].
What is the InChIKey of CID 161036742?
The InChIKey is UAISIOCNLNXTSS-WLYNEOFISA-N. The full InChI is InChI=1S/C11H18N4O8S.Na/c1-13(2)9(16)6-22-12-10(17)8-4-3-7-5-14(8)11(18)15(7)23-24(19,20)21;/h7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);/t7-,8+;/m1./s1.
What are the key properties of CID 161036742?
CID 161036742 has a molecular weight of 389.34 g/mol, XLogP of -2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161036742 is sourced from PubChem (CID 161036742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).