sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C14H23N4NaO6S — CID 175876651

IUPACsodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OC[C@@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H24N4O6S.Na/c1-16-6-2-3-10(7-16)9-23-13(15)12-5-4-11-8-17(12)14(19)18(11)24-25(20,21)22;/h10-12,15H,2-9H2,1H3,(H,20,21,22);/q;+1/p-1/b15-13-;/t10-,11-,12+;/m1./s1
InChIKeyKQTRJCSQXKOMLE-BFCAMBIKSA-M
MW398.42 g/mol
LogP-3.01
Rot. Bonds5

About sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175876651) has the molecular formula C14H23N4NaO6S and a molecular weight of 398.42 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175876651
Molecular FormulaC14H23N4NaO6S
Molecular Weight398.42 g/mol
Exact Mass398.12
IUPAC Namesodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OC[C@@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H24N4O6S.Na/c1-16-6-2-3-10(7-16)9-23-13(15)12-5-4-11-8-17(12)14(19)18(11)24-25(20,21)22;/h10-12,15H,2-9H2,1H3,(H,20,21,22);/q;+1/p-1/b15-13-;/t10-,11-,12+;/m1./s1
InChIKeyKQTRJCSQXKOMLE-BFCAMBIKSA-M
XLogP-3.01
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175876651) is sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\OC[C@@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is KQTRJCSQXKOMLE-BFCAMBIKSA-M. The full InChI is InChI=1S/C14H24N4O6S.Na/c1-16-6-2-3-10(7-16)9-23-13(15)12-5-4-11-8-17(12)14(19)18(11)24-25(20,21)22;/h10-12,15H,2-9H2,1H3,(H,20,21,22);/q;+1/p-1/b15-13-;/t10-,11-,12+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 398.42 g/mol, XLogP of -3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[C-[[(3R)-1-methylpiperidin-3-yl]methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175876651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).