3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium

C24H29N6O7S+ — CID 135972091

IUPAC3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium
SMILESCN([C@@H](CNC(=O)c1cc(=O)n2cc(OCCC[NH+]=C(N)N)ccc2c1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N6O7S/c1-29(38(35,36)19-6-3-2-4-7-19)20(23(33)34)14-28-22(32)16-12-17-8-9-18(15-30(17)21(31)13-16)37-11-5-10-27-24(25)26/h2-4,6-9,12-13,15,20H,5,10-11,14H2,1H3,(H,28,32)(H,33,34)(H4,25,26,27)/p+1/t20-/m0/s1
InChIKeyJEEZJDLPDKQFSG-FQEVSTJZSA-O
MW545.60 g/mol
LogP-2.07
Rot. Bonds12

About 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium

3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium (PubChem CID 135972091) has the molecular formula C24H29N6O7S+ and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium
PubChem CID135972091
Molecular FormulaC24H29N6O7S+
Molecular Weight545.60 g/mol
Exact Mass545.18
IUPAC Name3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium
SMILESCN([C@@H](CNC(=O)c1cc(=O)n2cc(OCCC[NH+]=C(N)N)ccc2c1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N6O7S/c1-29(38(35,36)19-6-3-2-4-7-19)20(23(33)34)14-28-22(32)16-12-17-8-9-18(15-30(17)21(31)13-16)37-11-5-10-27-24(25)26/h2-4,6-9,12-13,15,20H,5,10-11,14H2,1H3,(H,28,32)(H,33,34)(H4,25,26,27)/p+1/t20-/m0/s1
InChIKeyJEEZJDLPDKQFSG-FQEVSTJZSA-O
XLogP-2.07
TPSA200.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium?
The IUPAC name of 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium (CID 135972091) is 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium.
What is the SMILES notation for 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium?
The canonical SMILES for 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium is CN([C@@H](CNC(=O)c1cc(=O)n2cc(OCCC[NH+]=C(N)N)ccc2c1)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium?
The InChIKey is JEEZJDLPDKQFSG-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H28N6O7S/c1-29(38(35,36)19-6-3-2-4-7-19)20(23(33)34)14-28-22(32)16-12-17-8-9-18(15-30(17)21(31)13-16)37-11-5-10-27-24(25)26/h2-4,6-9,12-13,15,20H,5,10-11,14H2,1H3,(H,28,32)(H,33,34)(H4,25,26,27)/p+1/t20-/m0/s1.
What are the key properties of 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium?
3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium has a molecular weight of 545.60 g/mol, XLogP of -2.07, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium is sourced from PubChem (CID 135972091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).