3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium

C17H22ClN4O3+ — CID 7461690

IUPAC3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium
SMILESC/C(=N\CCC[NH+](C)C)C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H21ClN4O3/c1-11(19-9-4-10-21(2)3)14-15(23)20-17(25)22(16(14)24)13-7-5-12(18)6-8-13/h5-8,14H,4,9-10H2,1-3H3,(H,20,23,25)/p+1/b19-11+
InChIKeyGLXWALOLLNAYKP-YBFXNURJSA-O
MW365.84 g/mol
LogP0.53
Rot. Bonds6

About 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium

3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium (PubChem CID 7461690) has the molecular formula C17H22ClN4O3+ and a molecular weight of 365.84 g/mol. Its IUPAC name is 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium
PubChem CID7461690
Molecular FormulaC17H22ClN4O3+
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium
SMILESC/C(=N\CCC[NH+](C)C)C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H21ClN4O3/c1-11(19-9-4-10-21(2)3)14-15(23)20-17(25)22(16(14)24)13-7-5-12(18)6-8-13/h5-8,14H,4,9-10H2,1-3H3,(H,20,23,25)/p+1/b19-11+
InChIKeyGLXWALOLLNAYKP-YBFXNURJSA-O
XLogP0.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium (CID 7461690) is 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium is C/C(=N\CCC[NH+](C)C)C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium?
The InChIKey is GLXWALOLLNAYKP-YBFXNURJSA-O. The full InChI is InChI=1S/C17H21ClN4O3/c1-11(19-9-4-10-21(2)3)14-15(23)20-17(25)22(16(14)24)13-7-5-12(18)6-8-13/h5-8,14H,4,9-10H2,1-3H3,(H,20,23,25)/p+1/b19-11+.
What are the key properties of 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium?
3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium has a molecular weight of 365.84 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7461690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).