[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium

C29H52N6O7S2 — CID 88749355

IUPAC[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1nnnn1CCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1
InChIInChI=1S/C16H36N.C13H17N5O7S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(25-27(22,23)24)10-8-5-9(11(13(20)21)18(8)12(10)19)26-4-3-17-7(2)14-15-16-17/h5-16H2,1-4H3;6,8,10H,3-5H2,1-2H3,(H,20,21)(H,22,23,24)/q+1;/p-1/t;6-,8+,10-/m.0/s1
InChIKeyFVYXRRVCTXYWSO-HYCOMVCOSA-M
MW660.90 g/mol
LogP4.11
Rot. Bonds20

About [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium

[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium (PubChem CID 88749355) has the molecular formula C29H52N6O7S2 and a molecular weight of 660.90 g/mol. Its IUPAC name is [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium.

Molecular Properties

Compound Name[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium
PubChem CID88749355
Molecular FormulaC29H52N6O7S2
Molecular Weight660.90 g/mol
Exact Mass660.33
IUPAC Name[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1nnnn1CCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1
InChIInChI=1S/C16H36N.C13H17N5O7S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(25-27(22,23)24)10-8-5-9(11(13(20)21)18(8)12(10)19)26-4-3-17-7(2)14-15-16-17/h5-16H2,1-4H3;6,8,10H,3-5H2,1-2H3,(H,20,21)(H,22,23,24)/q+1;/p-1/t;6-,8+,10-/m.0/s1
InChIKeyFVYXRRVCTXYWSO-HYCOMVCOSA-M
XLogP4.11
TPSA167.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_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 [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium?
The IUPAC name of [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium (CID 88749355) is [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium.
What is the SMILES notation for [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium?
The canonical SMILES for [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Cc1nnnn1CCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1.
What is the InChIKey of [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium?
The InChIKey is FVYXRRVCTXYWSO-HYCOMVCOSA-M. The full InChI is InChI=1S/C16H36N.C13H17N5O7S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(25-27(22,23)24)10-8-5-9(11(13(20)21)18(8)12(10)19)26-4-3-17-7(2)14-15-16-17/h5-16H2,1-4H3;6,8,10H,3-5H2,1-2H3,(H,20,21)(H,22,23,24)/q+1;/p-1/t;6-,8+,10-/m.0/s1.
What are the key properties of [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium?
[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium has a molecular weight of 660.90 g/mol, XLogP of 4.11, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium is sourced from PubChem (CID 88749355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).