acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium

C29H36N3O5+ — CID 91018935

About acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium

acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium (PubChem CID 91018935) has the molecular formula C29H36N3O5+ and a molecular weight of 506.62 g/mol. Its IUPAC name is acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium.

Molecular Properties

• Compound Name: acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
• PubChem CID: 91018935
• Molecular Formula: C29H36N3O5+
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.26
• IUPAC Name: acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
• SMILES: CC[N+](CC)(OC(=O)COc1cccc2c1c1c(n2Cc2ccccc2)CCCCC1C(N)=O)C(C)=O
• InChI: InChI=1S/C29H35N3O5/c1-4-32(5-2,20(3)33)37-26(34)19-36-25-17-11-16-24-28(25)27-22(29(30)35)14-9-10-15-23(27)31(24)18-21-12-7-6-8-13-21/h6-8,11-13,16-17,22H,4-5,9-10,14-15,18-19H2,1-3H3,(H-,30,35)/p+1
• InChIKey: BXUMJOAHOAAHJY-UHFFFAOYSA-O
• XLogP: 4.22
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium?

The IUPAC name of acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium (CID 91018935) is acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium.

What is the SMILES notation for acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium?

The canonical SMILES for acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium is CC[N+](CC)(OC(=O)COc1cccc2c1c1c(n2Cc2ccccc2)CCCCC1C(N)=O)C(C)=O.

What is the InChIKey of acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium?

The InChIKey is BXUMJOAHOAAHJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N3O5/c1-4-32(5-2,20(3)33)37-26(34)19-36-25-17-11-16-24-28(25)27-22(29(30)35)14-9-10-15-23(27)31(24)18-21-12-7-6-8-13-21/h6-8,11-13,16-17,22H,4-5,9-10,14-15,18-19H2,1-3H3,(H-,30,35)/p+1.

What are the key properties of acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium?

acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium has a molecular weight of 506.62 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium is sourced from PubChem (CID 91018935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).