[3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C25H35N6O8S2+ — CID 172942123

About [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172942123) has the molecular formula C25H35N6O8S2+ and a molecular weight of 611.72 g/mol. Its IUPAC name is [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172942123
• Molecular Formula: C25H35N6O8S2+
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.20
• IUPAC Name: [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)C(CC(=O)/C(=N\OCCOc2ccc3c(c2)CC[N+](C)(CCN)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H34N6O8S2/c1-25(2)19(23(33)30(25)39-41(34,35)36)13-21(32)22(20-15-40-24(27)28-20)29-38-11-10-37-18-5-4-17-14-31(3,9-7-26)8-6-16(17)12-18/h4-5,12,15,19H,6-11,13-14,26H2,1-3H3,(H2-,27,28,34,35,36)/p+1/b29-22-
• InChIKey: MZRZJNJDRPITGG-IADYIPOJSA-O
• XLogP: 0.92
• TPSA: 196.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172942123) is [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)C(CC(=O)/C(=N\OCCOc2ccc3c(c2)CC[N+](C)(CCN)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is MZRZJNJDRPITGG-IADYIPOJSA-O. The full InChI is InChI=1S/C25H34N6O8S2/c1-25(2)19(23(33)30(25)39-41(34,35)36)13-21(32)22(20-15-40-24(27)28-20)29-38-11-10-37-18-5-4-17-14-31(3,9-7-26)8-6-16(17)12-18/h4-5,12,15,19H,6-11,13-14,26H2,1-3H3,(H2-,27,28,34,35,36)/p+1/b29-22-.

What are the key properties of [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 611.72 g/mol, XLogP of 0.92, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-3-[2-[[2-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172942123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).