sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C14H24N5NaO6S — CID 175876555

IUPACsodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OCCN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H25N5O6S.Na/c1-16-4-6-17(7-5-16)8-9-24-13(15)12-3-2-11-10-18(12)14(20)19(11)25-26(21,22)23;/h11-12,15H,2-10H2,1H3,(H,21,22,23);/q;+1/p-1/b15-13-;/t11-,12+;/m1./s1
InChIKeySWRWRMUJRVDRIJ-MRABKYKQSA-M
MW413.43 g/mol
LogP-4.11
Rot. Bonds6

About sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175876555) has the molecular formula C14H24N5NaO6S and a molecular weight of 413.43 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175876555
Molecular FormulaC14H24N5NaO6S
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Namesodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OCCN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H25N5O6S.Na/c1-16-4-6-17(7-5-16)8-9-24-13(15)12-3-2-11-10-18(12)14(20)19(11)25-26(21,22)23;/h11-12,15H,2-10H2,1H3,(H,21,22,23);/q;+1/p-1/b15-13-;/t11-,12+;/m1./s1
InChIKeySWRWRMUJRVDRIJ-MRABKYKQSA-M
XLogP-4.11
TPSA129.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 5-4.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

3,3,3-trifluoropropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876448
[(5R)-2-(3-methyl-2-morpholin-4-yl-2H-1,3,4-oxadiazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073727
(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)
CID 157267347
3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876469
sodium [(2S,5R)-2-[C-(3-amino-3-oxopropoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876480
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876495
sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876500
2-(diaminomethylideneamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876517
sodium [(2S,5R)-2-(C-ethoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876518
ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876519
2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876523
3-hydroxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876534

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175876555) is sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\OCCN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is SWRWRMUJRVDRIJ-MRABKYKQSA-M. The full InChI is InChI=1S/C14H25N5O6S.Na/c1-16-4-6-17(7-5-16)8-9-24-13(15)12-3-2-11-10-18(12)14(20)19(11)25-26(21,22)23;/h11-12,15H,2-10H2,1H3,(H,21,22,23);/q;+1/p-1/b15-13-;/t11-,12+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 413.43 g/mol, XLogP of -4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175876555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).