N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide

C21H23N2O5S+ — CID 7689836

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O5S/c24-20-16-4-1-2-5-18(16)29(26,27)19-14-15(6-7-17(19)20)21(25)22-8-3-9-23-10-12-28-13-11-23/h1-2,4-7,14H,3,8-13H2,(H,22,25)/p+1
InChIKeyPIMOURBIQOWXNT-UHFFFAOYSA-O
MW415.49 g/mol
LogP0.10
Rot. Bonds5

About N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 7689836) has the molecular formula C21H23N2O5S+ and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID7689836
Molecular FormulaC21H23N2O5S+
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O5S/c24-20-16-4-1-2-5-18(16)29(26,27)19-14-15(6-7-17(19)20)21(25)22-8-3-9-23-10-12-28-13-11-23/h1-2,4-7,14H,3,8-13H2,(H,22,25)/p+1
InChIKeyPIMOURBIQOWXNT-UHFFFAOYSA-O
XLogP0.10
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16571878
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 8839695
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
CID 7326589
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 7697607
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 7689836) is N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is PIMOURBIQOWXNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O5S/c24-20-16-4-1-2-5-18(16)29(26,27)19-14-15(6-7-17(19)20)21(25)22-8-3-9-23-10-12-28-13-11-23/h1-2,4-7,14H,3,8-13H2,(H,22,25)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 7689836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).