(2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide

C33H44N6O9 — CID 160939711

About (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide

(2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 160939711) has the molecular formula C33H44N6O9 and a molecular weight of 668.75 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide
• PubChem CID: 160939711
• Molecular Formula: C33H44N6O9
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.32
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)c1[nH]c(-c2cc3ccccc3nc2OC)c[nH+]1.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
• InChI: InChI=1S/C29H38N6O3.C4H6O6/c1-30-25(36)11-5-3-4-10-23(34-28(37)29-12-15-35(16-13-29)17-14-29)26-31-19-24(32-26)21-18-20-8-6-7-9-22(20)33-27(21)38-2;5-1(3(7)8)2(6)4(9)10/h6-9,18-19,23H,3-5,10-17H2,1-2H3,(H,30,36)(H,31,32)(H,34,37);1-2,5-6H,(H,7,8)(H,9,10)/t23-;1-,2-/m01/s1
• InChIKey: SUINTMLWYPGTOT-XAVZCNJSSA-N
• XLogP: -2.82
• TPSA: 235.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide?

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide (CID 160939711) is (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide.

What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide?

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)c1[nH]c(-c2cc3ccccc3nc2OC)c[nH+]1.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].

What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide?

The InChIKey is SUINTMLWYPGTOT-XAVZCNJSSA-N. The full InChI is InChI=1S/C29H38N6O3.C4H6O6/c1-30-25(36)11-5-3-4-10-23(34-28(37)29-12-15-35(16-13-29)17-14-29)26-31-19-24(32-26)21-18-20-8-6-7-9-22(20)33-27(21)38-2;5-1(3(7)8)2(6)4(9)10/h6-9,18-19,23H,3-5,10-17H2,1-2H3,(H,30,36)(H,31,32)(H,34,37);1-2,5-6H,(H,7,8)(H,9,10)/t23-;1-,2-/m01/s1.

What are the key properties of (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide?

(2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 668.75 g/mol, XLogP of -2.82, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioate;N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-3-ium-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 160939711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).