N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

C19H28N4O5S — CID 134112414

IUPACN-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1c(CS(=O)(=O)CC)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C19H28N4O5S/c1-4-21(5-2)13-9-12-20-19(24)18-17(14-29(27,28)6-3)22(25)15-10-7-8-11-16(15)23(18)26/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H,20,24)
InChIKeyOMHHXFUJYAJTDG-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.30
Rot. Bonds10

About N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (PubChem CID 134112414) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
PubChem CID134112414
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC NameN-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1c(CS(=O)(=O)CC)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C19H28N4O5S/c1-4-21(5-2)13-9-12-20-19(24)18-17(14-29(27,28)6-3)22(25)15-10-7-8-11-16(15)23(18)26/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H,20,24)
InChIKeyOMHHXFUJYAJTDG-UHFFFAOYSA-N
XLogP1.30
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (CID 134112414) is N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is CCN(CC)CCCNC(=O)c1c(CS(=O)(=O)CC)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The InChIKey is OMHHXFUJYAJTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-4-21(5-2)13-9-12-20-19(24)18-17(14-29(27,28)6-3)22(25)15-10-7-8-11-16(15)23(18)26/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H,20,24).
What are the key properties of N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 1.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 134112414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).