dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

C16H21N4O3+ — CID 7368251

IUPACdimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCc1ccc(N2C(=O)NC(=O)[C@H](/C=N/CC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C16H20N4O3/c1-11-4-6-12(7-5-11)20-15(22)13(14(21)18-16(20)23)10-17-8-9-19(2)3/h4-7,10,13H,8-9H2,1-3H3,(H,18,21,23)/p+1/b17-10+/t13-/m0/s1
InChIKeyCFLMGGGJCQSIQE-VZWMTCDZSA-O
MW317.37 g/mol
LogP-0.59
Rot. Bonds5

About dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (PubChem CID 7368251) has the molecular formula C16H21N4O3+ and a molecular weight of 317.37 g/mol. Its IUPAC name is dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
PubChem CID7368251
Molecular FormulaC16H21N4O3+
Molecular Weight317.37 g/mol
Exact Mass317.16
IUPAC Namedimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCc1ccc(N2C(=O)NC(=O)[C@H](/C=N/CC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C16H20N4O3/c1-11-4-6-12(7-5-11)20-15(22)13(14(21)18-16(20)23)10-17-8-9-19(2)3/h4-7,10,13H,8-9H2,1-3H3,(H,18,21,23)/p+1/b17-10+/t13-/m0/s1
InChIKeyCFLMGGGJCQSIQE-VZWMTCDZSA-O
XLogP-0.59
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.59
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 dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (CID 7368251) is dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is Cc1ccc(N2C(=O)NC(=O)[C@H](/C=N/CC[NH+](C)C)C2=O)cc1.
What is the InChIKey of dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The InChIKey is CFLMGGGJCQSIQE-VZWMTCDZSA-O. The full InChI is InChI=1S/C16H20N4O3/c1-11-4-6-12(7-5-11)20-15(22)13(14(21)18-16(20)23)10-17-8-9-19(2)3/h4-7,10,13H,8-9H2,1-3H3,(H,18,21,23)/p+1/b17-10+/t13-/m0/s1.
What are the key properties of dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium has a molecular weight of 317.37 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is sourced from PubChem (CID 7368251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).