10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate

C19H21N3O4S — CID 139908697

IUPAC10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate
SMILESNCCNS(=O)(=O)CCC[n+]1c2ccccc2c(C(=O)[O-])c2ccccc21
InChIInChI=1S/C19H21N3O4S/c20-10-11-21-27(25,26)13-5-12-22-16-8-3-1-6-14(16)18(19(23)24)15-7-2-4-9-17(15)22/h1-4,6-9,21H,5,10-13,20H2
InChIKeyORFDRRQLGLYCMO-UHFFFAOYSA-N
MW387.46 g/mol
LogP-0.09
Rot. Bonds8

About 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate

10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate (PubChem CID 139908697) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate
PubChem CID139908697
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate
SMILESNCCNS(=O)(=O)CCC[n+]1c2ccccc2c(C(=O)[O-])c2ccccc21
InChIInChI=1S/C19H21N3O4S/c20-10-11-21-27(25,26)13-5-12-22-16-8-3-1-6-14(16)18(19(23)24)15-7-2-4-9-17(15)22/h1-4,6-9,21H,5,10-13,20H2
InChIKeyORFDRRQLGLYCMO-UHFFFAOYSA-N
XLogP-0.09
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate?
The IUPAC name of 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate (CID 139908697) is 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate.
What is the SMILES notation for 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate?
The canonical SMILES for 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate is NCCNS(=O)(=O)CCC[n+]1c2ccccc2c(C(=O)[O-])c2ccccc21.
What is the InChIKey of 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate?
The InChIKey is ORFDRRQLGLYCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c20-10-11-21-27(25,26)13-5-12-22-16-8-3-1-6-14(16)18(19(23)24)15-7-2-4-9-17(15)22/h1-4,6-9,21H,5,10-13,20H2.
What are the key properties of 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate?
10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate has a molecular weight of 387.46 g/mol, XLogP of -0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2-aminoethylsulfamoyl)propyl]acridin-10-ium-9-carboxylate is sourced from PubChem (CID 139908697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).