N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide

C32H45N6O5S+ — CID 58497143

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide (PubChem CID 58497143) has the molecular formula C32H45N6O5S+ and a molecular weight of 625.82 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide
• PubChem CID: 58497143
• Molecular Formula: C32H45N6O5S+
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.32
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2c[n+](C)c(C)[nH]2)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C32H44N6O5S/c1-7-36-16-18-37(19-17-36)28-11-8-10-25-26(28)21-38(32(25)39)27(24-13-14-29(42-5)30(20-24)43-6)12-9-15-35(4)44(40,41)31-22-34(3)23(2)33-31/h8,10-11,13-14,20,22,27H,7,9,12,15-19,21H2,1-6H3/p+1/t27-/m1/s1
• InChIKey: GHYQMBXTQLQQEF-HHHXNRCGSA-O
• XLogP: 3.10
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide (CID 58497143) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide.

What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide?

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2c[n+](C)c(C)[nH]2)c2ccc(OC)c(OC)c2)C3=O)CC1.

What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide?

The InChIKey is GHYQMBXTQLQQEF-HHHXNRCGSA-O. The full InChI is InChI=1S/C32H44N6O5S/c1-7-36-16-18-37(19-17-36)28-11-8-10-25-26(28)21-38(32(25)39)27(24-13-14-29(42-5)30(20-24)43-6)12-9-15-35(4)44(40,41)31-22-34(3)23(2)33-31/h8,10-11,13-14,20,22,27H,7,9,12,15-19,21H2,1-6H3/p+1/t27-/m1/s1.

What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide has a molecular weight of 625.82 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,2,3-trimethyl-1H-imidazol-3-ium-5-sulfonamide is sourced from PubChem (CID 58497143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).