(2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

C26H25Cl2N4O5S+ — CID 57002860

About (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57002860) has the molecular formula C26H25Cl2N4O5S+ and a molecular weight of 576.48 g/mol. Its IUPAC name is (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
• PubChem CID: 57002860
• Molecular Formula: C26H25Cl2N4O5S+
• Molecular Weight: 576.48 g/mol
• Exact Mass: 575.09
• IUPAC Name: (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
• SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N+]4(C(=O)O)CCC[C@H]4C)c3Cl)c2n1
• InChI: InChI=1S/C26H24Cl2N4O5S/c1-16-13-21(31-11-10-29-15-31)18-6-3-7-22(25(18)30-16)37-14-19-20(27)8-9-23(24(19)28)38(35,36)32(26(33)34)12-4-5-17(32)2/h3,6-11,13,15,17H,4-5,12,14H2,1-2H3/p+1/t17-,32?/m1/s1
• InChIKey: KGEONERXEPSZHH-QLFDOMQSSA-O
• XLogP: 5.98
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?

The IUPAC name of (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57002860) is (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?

The canonical SMILES for (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N+]4(C(=O)O)CCC[C@H]4C)c3Cl)c2n1.

What is the InChIKey of (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?

The InChIKey is KGEONERXEPSZHH-QLFDOMQSSA-O. The full InChI is InChI=1S/C26H24Cl2N4O5S/c1-16-13-21(31-11-10-29-15-31)18-6-3-7-22(25(18)30-16)37-14-19-20(27)8-9-23(24(19)28)38(35,36)32(26(33)34)12-4-5-17(32)2/h3,6-11,13,15,17H,4-5,12,14H2,1-2H3/p+1/t17-,32?/m1/s1.

What are the key properties of (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?

(2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 576.48 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57002860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).