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

C33H45N5O4+2 — CID 59894860

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

(4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59894860) has the molecular formula C33H45N5O4+2 and a molecular weight of 575.75 g/mol. Its IUPAC name is (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59894860
• Molecular Formula: C33H45N5O4+2
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.35
• IUPAC Name: (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(CN3Cc4ccc(CC[N+]56CC[N+](CCC[NH3+])(CC5)CC6)c5cccc3c45)[C@H](C)C12
• InChI: InChI=1S/C33H44N5O4/c1-21-26(31(33(41)42)36-30(21)28(22(2)39)32(36)40)20-35-19-24-8-7-23(25-5-3-6-27(35)29(24)25)9-12-38-16-13-37(14-17-38,15-18-38)11-4-10-34/h3,5-8,21-22,28,30,39H,4,9-20,34H2,1-2H3/q+1/p+1/t21-,22?,28?,30?,37?,38?/m0/s1
• InChIKey: WGVRIYMRWAJVHK-VJMCBCNUSA-O
• XLogP: -0.14
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	-0.14
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 (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59894860) is (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(CN3Cc4ccc(CC[N+]56CC[N+](CCC[NH3+])(CC5)CC6)c5cccc3c45)[C@H](C)C12.

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

The InChIKey is WGVRIYMRWAJVHK-VJMCBCNUSA-O. The full InChI is InChI=1S/C33H44N5O4/c1-21-26(31(33(41)42)36-30(21)28(22(2)39)32(36)40)20-35-19-24-8-7-23(25-5-3-6-27(35)29(24)25)9-12-38-16-13-37(14-17-38,15-18-38)11-4-10-34/h3,5-8,21-22,28,30,39H,4,9-20,34H2,1-2H3/q+1/p+1/t21-,22?,28?,30?,37?,38?/m0/s1.

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

(4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 575.75 g/mol, XLogP of -0.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[5-[2-[4-(3-azaniumylpropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59894860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).