5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride

C25H31ClN6O7S — CID 160658973

IUPAC5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]CCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1.[Cl-]
InChIInChI=1S/C25H30N6O7S.ClH/c26-25(27)28-10-5-2-6-12-38-19-9-11-31-18(15-19)13-17(14-22(31)32)23(33)29-16-21(24(34)35)30-39(36,37)20-7-3-1-4-8-20;/h1,3-4,7-9,11,13-15,21,30H,2,5-6,10,12,16H2,(H,29,33)(H,34,35)(H4,26,27,28);1H/t21-;/m0./s1
InChIKeyHHOURPMHBRVEEW-BOXHHOBZSA-N
MW595.08 g/mol
LogP-4.63
Rot. Bonds14

About 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride

5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride (PubChem CID 160658973) has the molecular formula C25H31ClN6O7S and a molecular weight of 595.08 g/mol. Its IUPAC name is 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride
PubChem CID160658973
Molecular FormulaC25H31ClN6O7S
Molecular Weight595.08 g/mol
Exact Mass594.17
IUPAC Name5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]CCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1.[Cl-]
InChIInChI=1S/C25H30N6O7S.ClH/c26-25(27)28-10-5-2-6-12-38-19-9-11-31-18(15-19)13-17(14-22(31)32)23(33)29-16-21(24(34)35)30-39(36,37)20-7-3-1-4-8-20;/h1,3-4,7-9,11,13-15,21,30H,2,5-6,10,12,16H2,(H,29,33)(H,34,35)(H4,26,27,28);1H/t21-;/m0./s1
InChIKeyHHOURPMHBRVEEW-BOXHHOBZSA-N
XLogP-4.63
TPSA209.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.08
LogP ≤ 5-4.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

Analyze 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride?
The IUPAC name of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride (CID 160658973) is 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride.
What is the SMILES notation for 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride?
The canonical SMILES for 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride is NC(N)=[NH+]CCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1.[Cl-].
What is the InChIKey of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride?
The InChIKey is HHOURPMHBRVEEW-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H30N6O7S.ClH/c26-25(27)28-10-5-2-6-12-38-19-9-11-31-18(15-19)13-17(14-22(31)32)23(33)29-16-21(24(34)35)30-39(36,37)20-7-3-1-4-8-20;/h1,3-4,7-9,11,13-15,21,30H,2,5-6,10,12,16H2,(H,29,33)(H,34,35)(H4,26,27,28);1H/t21-;/m0./s1.
What are the key properties of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride?
5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride has a molecular weight of 595.08 g/mol, XLogP of -4.63, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 160658973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).