(6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium

C21H29N7O4S2 — CID 88818354

About (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium

(6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium (PubChem CID 88818354) has the molecular formula C21H29N7O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium.

Molecular Properties

• Compound Name: (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium
• PubChem CID: 88818354
• Molecular Formula: C21H29N7O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.17
• IUPAC Name: (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium
• SMILES: CO[C@@]1(N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.C[N+](C)(C)Cc1ccccc1
• InChI: InChI=1S/C11H14N6O4S2.C10H16N/c1-16-10(13-14-15-16)23-4-5-3-22-9-11(12,21-2)8(20)17(9)6(5)7(18)19;1-11(2,3)9-10-7-5-4-6-8-10/h9H,3-4,12H2,1-2H3,(H,18,19);4-8H,9H2,1-3H3/q;+1/p-1/t9-,11+;/m1./s1
• InChIKey: HBUNNEVJZMATAM-XQKZEKTMSA-M
• XLogP: -0.58
• TPSA: 139.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium?

The IUPAC name of (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium (CID 88818354) is (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium.

What is the SMILES notation for (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium?

The canonical SMILES for (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium is CO[C@@]1(N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.C[N+](C)(C)Cc1ccccc1.

What is the InChIKey of (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium?

The InChIKey is HBUNNEVJZMATAM-XQKZEKTMSA-M. The full InChI is InChI=1S/C11H14N6O4S2.C10H16N/c1-16-10(13-14-15-16)23-4-5-3-22-9-11(12,21-2)8(20)17(9)6(5)7(18)19;1-11(2,3)9-10-7-5-4-6-8-10/h9H,3-4,12H2,1-2H3,(H,18,19);4-8H,9H2,1-3H3/q;+1/p-1/t9-,11+;/m1./s1.

What are the key properties of (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium?

(6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium has a molecular weight of 507.64 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;benzyl(trimethyl)azanium is sourced from PubChem (CID 88818354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).