(4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C34H47N5O4+2 — CID 54549441

About (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54549441) has the molecular formula C34H47N5O4+2 and a molecular weight of 589.78 g/mol. Its IUPAC name is (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 54549441
• Molecular Formula: C34H47N5O4+2
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.36
• IUPAC Name: (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[NH2+]CCC[N+]12CC[N+](CCc3ccc4c5c(cccc35)N(CC3=C(C(=O)[O-])N5C(=O)C(C(C)O)C5[C@H]3C)C4)(CC1)CC2
• InChI: InChI=1S/C34H46N5O4/c1-22-27(32(34(42)43)37-31(22)29(23(2)40)33(37)41)21-36-20-25-9-8-24(26-6-4-7-28(36)30(25)26)10-13-39-17-14-38(15-18-39,16-19-39)12-5-11-35-3/h4,6-9,22-23,29,31,35,40H,5,10-21H2,1-3H3/q+1/p+1/t22-,23?,29?,31?,38?,39?/m0/s1
• InChIKey: ZIVYIACEGYNCKP-GWIIUWFRSA-O
• XLogP: -0.19
• TPSA: 100.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54549441) is (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[NH2+]CCC[N+]12CC[N+](CCc3ccc4c5c(cccc35)N(CC3=C(C(=O)[O-])N5C(=O)C(C(C)O)C5[C@H]3C)C4)(CC1)CC2.

What is the InChIKey of (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is ZIVYIACEGYNCKP-GWIIUWFRSA-O. The full InChI is InChI=1S/C34H46N5O4/c1-22-27(32(34(42)43)37-31(22)29(23(2)40)33(37)41)21-36-20-25-9-8-24(26-6-4-7-28(36)30(25)26)10-13-39-17-14-38(15-18-39,16-19-39)12-5-11-35-3/h4,6-9,22-23,29,31,35,40H,5,10-21H2,1-3H3/q+1/p+1/t22-,23?,29?,31?,38?,39?/m0/s1.

What are the key properties of (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 589.78 g/mol, XLogP of -0.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-(1-hydroxyethyl)-4-methyl-3-[[5-[2-[4-[3-(methylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54549441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).