[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium

C19H25N4O3+ — CID 7461937

IUPAC[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
SMILESCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/[C@@H]3CCCC[C@H]3[NH3+])C2=O)cc1C
InChIInChI=1S/C19H24N4O3/c1-11-7-8-13(9-12(11)2)23-18(25)14(17(24)22-19(23)26)10-21-16-6-4-3-5-15(16)20/h7-10,14-16H,3-6,20H2,1-2H3,(H,22,24,26)/p+1/b21-10+/t14-,15-,16-/m1/s1
InChIKeyGDWWGOZBCROREP-OFPSMEBESA-O
MW357.43 g/mol
LogP1.13
Rot. Bonds3

About [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium

[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium (PubChem CID 7461937) has the molecular formula C19H25N4O3+ and a molecular weight of 357.43 g/mol. Its IUPAC name is [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium.

Molecular Properties

Compound Name[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
PubChem CID7461937
Molecular FormulaC19H25N4O3+
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
SMILESCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/[C@@H]3CCCC[C@H]3[NH3+])C2=O)cc1C
InChIInChI=1S/C19H24N4O3/c1-11-7-8-13(9-12(11)2)23-18(25)14(17(24)22-19(23)26)10-21-16-6-4-3-5-15(16)20/h7-10,14-16H,3-6,20H2,1-2H3,(H,22,24,26)/p+1/b21-10+/t14-,15-,16-/m1/s1
InChIKeyGDWWGOZBCROREP-OFPSMEBESA-O
XLogP1.13
TPSA106.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
The IUPAC name of [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium (CID 7461937) is [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium.
What is the SMILES notation for [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
The canonical SMILES for [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium is Cc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/[C@@H]3CCCC[C@H]3[NH3+])C2=O)cc1C.
What is the InChIKey of [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
The InChIKey is GDWWGOZBCROREP-OFPSMEBESA-O. The full InChI is InChI=1S/C19H24N4O3/c1-11-7-8-13(9-12(11)2)23-18(25)14(17(24)22-19(23)26)10-21-16-6-4-3-5-15(16)20/h7-10,14-16H,3-6,20H2,1-2H3,(H,22,24,26)/p+1/b21-10+/t14-,15-,16-/m1/s1.
What are the key properties of [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium has a molecular weight of 357.43 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium is sourced from PubChem (CID 7461937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).