bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate

C48H54N8O10S3 — CID 169002556

About bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate

bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate (PubChem CID 169002556) has the molecular formula C48H54N8O10S3 and a molecular weight of 999.21 g/mol. Its IUPAC name is bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate.

Molecular Properties

• Compound Name: bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate
• PubChem CID: 169002556
• Molecular Formula: C48H54N8O10S3
• Molecular Weight: 999.21 g/mol
• Exact Mass: 998.31
• IUPAC Name: bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH+](CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH+](CC2CC2)CC1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C24H26N4O3S.H2O4S/c2*29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4/h2*1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4)
• InChIKey: XNNUNDNGUZFBHS-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 247.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.21
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate?

The IUPAC name of bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate (CID 169002556) is bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate.

What is the SMILES notation for bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate?

The canonical SMILES for bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH+](CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH+](CC2CC2)CC1.O=S(=O)([O-])[O-].

What is the InChIKey of bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate?

The InChIKey is XNNUNDNGUZFBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N4O3S.H2O4S/c2*29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4/h2*1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4).

What are the key properties of bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate?

bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate has a molecular weight of 999.21 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate is sourced from PubChem (CID 169002556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).