[2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium

C33H42Cl2N5O5S+ — CID 10102296

About [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium

[2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium (PubChem CID 10102296) has the molecular formula C33H42Cl2N5O5S+ and a molecular weight of 691.70 g/mol. Its IUPAC name is [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium
• PubChem CID: 10102296
• Molecular Formula: C33H42Cl2N5O5S+
• Molecular Weight: 691.70 g/mol
• Exact Mass: 690.23
• IUPAC Name: [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
• InChI: InChI=1S/C33H42Cl2N5O5S/c1-22-19-23(2)36-31-24(22)9-8-10-27(31)45-21-25-26(34)11-12-28(30(25)35)46(43,44)37-33(13-6-7-14-33)32(42)39-17-15-38(16-18-39)29(41)20-40(3,4)5/h8-12,19,37H,6-7,13-18,20-21H2,1-5H3/q+1
• InChIKey: SZUYSSJXWHWXNT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium (CID 10102296) is [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1.

What is the InChIKey of [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

The InChIKey is SZUYSSJXWHWXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N5O5S/c1-22-19-23(2)36-31-24(22)9-8-10-27(31)45-21-25-26(34)11-12-28(30(25)35)46(43,44)37-33(13-6-7-14-33)32(42)39-17-15-38(16-18-39)29(41)20-40(3,4)5/h8-12,19,37H,6-7,13-18,20-21H2,1-5H3/q+1.

What are the key properties of [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium?

[2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium has a molecular weight of 691.70 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 10102296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).