3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid

C33H33Cl3N3O4+ — CID 123938345

About 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid

3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 123938345) has the molecular formula C33H33Cl3N3O4+ and a molecular weight of 642.00 g/mol. Its IUPAC name is 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid
• PubChem CID: 123938345
• Molecular Formula: C33H33Cl3N3O4+
• Molecular Weight: 642.00 g/mol
• Exact Mass: 640.15
• IUPAC Name: 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid
• SMILES: O=C(NC1CCc2ccc(C(=O)[N+]3(c4c(Cl)cccc4Cl)CCC4(CCN(C(=O)O)CC4)CC3)cc21)c1ccccc1Cl
• InChI: InChI=1S/C33H32Cl3N3O4/c34-25-5-2-1-4-23(25)30(40)37-28-11-10-21-8-9-22(20-24(21)28)31(41)39(29-26(35)6-3-7-27(29)36)18-14-33(15-19-39)12-16-38(17-13-33)32(42)43/h1-9,20,28H,10-19H2,(H-,37,40,42,43)/p+1
• InChIKey: QUDVWFZOPXRZNY-UHFFFAOYSA-O
• XLogP: 7.77
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.00
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

The IUPAC name of 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid (CID 123938345) is 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid.

What is the SMILES notation for 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

The canonical SMILES for 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid is O=C(NC1CCc2ccc(C(=O)[N+]3(c4c(Cl)cccc4Cl)CCC4(CCN(C(=O)O)CC4)CC3)cc21)c1ccccc1Cl.

What is the InChIKey of 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

The InChIKey is QUDVWFZOPXRZNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32Cl3N3O4/c34-25-5-2-1-4-23(25)30(40)37-28-11-10-21-8-9-22(20-24(21)28)31(41)39(29-26(35)6-3-7-27(29)36)18-14-33(15-19-39)12-16-38(17-13-33)32(42)43/h1-9,20,28H,10-19H2,(H-,37,40,42,43)/p+1.

What are the key properties of 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 642.00 g/mol, XLogP of 7.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,6-dichlorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 123938345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).