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

C15H27N4O3+ — CID 7461604

IUPAC2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-5-7-9-19-14(21)12(13(20)17-15(19)22)11(6-2)16-8-10-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1
InChIKeyIKPMQJSIUXDOGP-JASJWYONSA-O
MW311.41 g/mol
LogP-0.52
Rot. Bonds8

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

2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium (PubChem CID 7461604) has the molecular formula C15H27N4O3+ and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium
PubChem CID7461604
Molecular FormulaC15H27N4O3+
Molecular Weight311.41 g/mol
Exact Mass311.21
IUPAC Name2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-5-7-9-19-14(21)12(13(20)17-15(19)22)11(6-2)16-8-10-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1
InChIKeyIKPMQJSIUXDOGP-JASJWYONSA-O
XLogP-0.52
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': '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 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium (CID 7461604) is 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium is CCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CC[NH+](C)C)C1=O.
What is the InChIKey of 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium?
The InChIKey is IKPMQJSIUXDOGP-JASJWYONSA-O. The full InChI is InChI=1S/C15H26N4O3/c1-5-7-9-19-14(21)12(13(20)17-15(19)22)11(6-2)16-8-10-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1.
What are the key properties of 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium?
2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium has a molecular weight of 311.41 g/mol, XLogP of -0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7461604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).