2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

C15H27N4O3+ — CID 7367566

IUPAC2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-4-5-6-7-9-19-14(21)12(13(20)17-15(19)22)11-16-8-10-18(2)3/h11-12H,4-10H2,1-3H3,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1
InChIKeyYPPMYLMPHJPWHQ-JASJWYONSA-O
MW311.41 g/mol
LogP-0.52
Rot. Bonds9

About 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (PubChem CID 7367566) has the molecular formula C15H27N4O3+ and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
PubChem CID7367566
Molecular FormulaC15H27N4O3+
Molecular Weight311.41 g/mol
Exact Mass311.21
IUPAC Name2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-4-5-6-7-9-19-14(21)12(13(20)17-15(19)22)11-16-8-10-18(2)3/h11-12H,4-10H2,1-3H3,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1
InChIKeyYPPMYLMPHJPWHQ-JASJWYONSA-O
XLogP-0.52
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.52
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'}

Analyze 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (CID 7367566) is 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is CCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+](C)C)C1=O.
What is the InChIKey of 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The InChIKey is YPPMYLMPHJPWHQ-JASJWYONSA-O. The full InChI is InChI=1S/C15H26N4O3/c1-4-5-6-7-9-19-14(21)12(13(20)17-15(19)22)11-16-8-10-18(2)3/h11-12H,4-10H2,1-3H3,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1.
What are the key properties of 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium has a molecular weight of 311.41 g/mol, XLogP of -0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7367566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).