sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C14H22N5NaO6S — CID 162624504

IUPACsodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)[C@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H23N5O6S.Na/c1-17-6-2-3-9(7-17)13(20)16-12(15)11-5-4-10-8-18(11)14(21)19(10)25-26(22,23)24;/h9-11H,2-8H2,1H3,(H2,15,16,20)(H,22,23,24);/q;+1/p-1/t9-,10+,11-;/m0./s1
InChIKeyABKLXUDQDSXTKT-MRDWIYSCSA-M
MW411.42 g/mol
LogP-3.91
Rot. Bonds4

About sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162624504) has the molecular formula C14H22N5NaO6S and a molecular weight of 411.42 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162624504
Molecular FormulaC14H22N5NaO6S
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Namesodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)[C@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H23N5O6S.Na/c1-17-6-2-3-9(7-17)13(20)16-12(15)11-5-4-10-8-18(11)14(21)19(10)25-26(22,23)24;/h9-11H,2-8H2,1H3,(H2,15,16,20)(H,22,23,24);/q;+1/p-1/t9-,10+,11-;/m0./s1
InChIKeyABKLXUDQDSXTKT-MRDWIYSCSA-M
XLogP-3.91
TPSA146.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 5-3.91
H-Bond Donors ≤ 52
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-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162624504) is sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)[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-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is ABKLXUDQDSXTKT-MRDWIYSCSA-M. The full InChI is InChI=1S/C14H23N5O6S.Na/c1-17-6-2-3-9(7-17)13(20)16-12(15)11-5-4-10-8-18(11)14(21)19(10)25-26(22,23)24;/h9-11H,2-8H2,1H3,(H2,15,16,20)(H,22,23,24);/q;+1/p-1/t9-,10+,11-;/m0./s1.
What are the key properties of sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 411.42 g/mol, XLogP of -3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[N-[(3S)-1-methylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162624504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).