[(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide

C25H31N9O10S2 — CID 172951411

About [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide

[(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide (PubChem CID 172951411) has the molecular formula C25H31N9O10S2 and a molecular weight of 681.71 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide
• PubChem CID: 172951411
• Molecular Formula: C25H31N9O10S2
• Molecular Weight: 681.71 g/mol
• Exact Mass: 681.16
• IUPAC Name: [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide
• SMILES: C[n+]1cc(-c2ccc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)nn2)cn1CCCN.O=C=O
• InChI: InChI=1S/C24H31N9O8S2.CO2/c1-24(2)16(22(35)33(24)41-43(36,37)38)11-19(34)21(18-14-42-23(26)27-18)30-40-10-9-39-20-6-5-17(28-29-20)15-12-31(3)32(13-15)8-4-7-25;2-1-3/h5-6,12-14,16H,4,7-11,25H2,1-3H3,(H2-,26,27,36,37,38);/b30-21-;/t16-;/m1./s1
• InChIKey: WVDWMQRKFXCARZ-ZJUNDBRCSA-N
• XLogP: -1.04
• TPSA: 268.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide?

The IUPAC name of [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide (CID 172951411) is [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide?

The canonical SMILES for [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide is C[n+]1cc(-c2ccc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)nn2)cn1CCCN.O=C=O.

What is the InChIKey of [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide?

The InChIKey is WVDWMQRKFXCARZ-ZJUNDBRCSA-N. The full InChI is InChI=1S/C24H31N9O8S2.CO2/c1-24(2)16(22(35)33(24)41-43(36,37)38)11-19(34)21(18-14-42-23(26)27-18)30-40-10-9-39-20-6-5-17(28-29-20)15-12-31(3)32(13-15)8-4-7-25;2-1-3/h5-6,12-14,16H,4,7-11,25H2,1-3H3,(H2-,26,27,36,37,38);/b30-21-;/t16-;/m1./s1.

What are the key properties of [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide?

[(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide has a molecular weight of 681.71 g/mol, XLogP of -1.04, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxyethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;carbon dioxide is sourced from PubChem (CID 172951411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).