3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium

C23H27N6O7S+ — CID 135706639

About 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium

3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium (PubChem CID 135706639) has the molecular formula C23H27N6O7S+ and a molecular weight of 531.57 g/mol. Its IUPAC name is 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium
• PubChem CID: 135706639
• Molecular Formula: C23H27N6O7S+
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.17
• IUPAC Name: 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium
• SMILES: NC(N)=[NH+]CCCOc1ccn2c(=O)cc(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1
• InChI: InChI=1S/C23H26N6O7S/c24-23(25)26-8-4-10-36-17-7-9-29-16(13-17)11-15(12-20(29)30)21(31)27-14-19(22(32)33)28-37(34,35)18-5-2-1-3-6-18/h1-3,5-7,9,11-13,19,28H,4,8,10,14H2,(H,27,31)(H,32,33)(H4,24,25,26)/p+1
• InChIKey: LYZWVTSHLZFPAD-UHFFFAOYSA-O
• XLogP: -2.42
• TPSA: 209.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium?

The IUPAC name of 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium (CID 135706639) is 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium.

What is the SMILES notation for 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium?

The canonical SMILES for 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium is NC(N)=[NH+]CCCOc1ccn2c(=O)cc(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1.

What is the InChIKey of 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium?

The InChIKey is LYZWVTSHLZFPAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N6O7S/c24-23(25)26-8-4-10-36-17-7-9-29-16(13-17)11-15(12-20(29)30)21(31)27-14-19(22(32)33)28-37(34,35)18-5-2-1-3-6-18/h1-3,5-7,9,11-13,19,28H,4,8,10,14H2,(H,27,31)(H,32,33)(H4,24,25,26)/p+1.

What are the key properties of 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium?

3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium has a molecular weight of 531.57 g/mol, XLogP of -2.42, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium is sourced from PubChem (CID 135706639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).