2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium

C33H48N5O4+3 — CID 59968868

About 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium

2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium (PubChem CID 59968868) has the molecular formula C33H48N5O4+3 and a molecular weight of 578.78 g/mol. Its IUPAC name is 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium
• PubChem CID: 59968868
• Molecular Formula: C33H48N5O4+3
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.37
• IUPAC Name: 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium
• SMILES: COC(=O)C1=C(CN2Cc3ccc(CC[N+]4(C)CC[N+](C)(CC[NH3+])CC4)c4cccc2c34)[C@H](C)C2C(C(C)O)C(=O)N12
• InChI: InChI=1S/C33H47N5O4/c1-21-26(31(33(41)42-5)36-30(21)28(22(2)39)32(36)40)20-35-19-24-10-9-23(25-7-6-8-27(35)29(24)25)11-13-37(3)15-17-38(4,14-12-34)18-16-37/h6-10,21-22,28,30,39H,11-20,34H2,1-5H3/q+2/p+1/t21-,22?,28?,30?,37?,38?/m0/s1
• InChIKey: XWSZOEQJHNYYRI-VJMCBCNUSA-O
• XLogP: 1.14
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium?

The IUPAC name of 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium (CID 59968868) is 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium.

What is the SMILES notation for 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium?

The canonical SMILES for 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium is COC(=O)C1=C(CN2Cc3ccc(CC[N+]4(C)CC[N+](C)(CC[NH3+])CC4)c4cccc2c34)[C@H](C)C2C(C(C)O)C(=O)N12.

What is the InChIKey of 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium?

The InChIKey is XWSZOEQJHNYYRI-VJMCBCNUSA-O. The full InChI is InChI=1S/C33H47N5O4/c1-21-26(31(33(41)42-5)36-30(21)28(22(2)39)32(36)40)20-35-19-24-10-9-23(25-7-6-8-27(35)29(24)25)11-13-37(3)15-17-38(4,14-12-34)18-16-37/h6-10,21-22,28,30,39H,11-20,34H2,1-5H3/q+2/p+1/t21-,22?,28?,30?,37?,38?/m0/s1.

What are the key properties of 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium?

2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium has a molecular weight of 578.78 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[[(4S)-6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]-2H-benzo[cd]indol-5-yl]ethyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethylazanium is sourced from PubChem (CID 59968868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).