1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one

C14H23N2O+ — CID 3539873

IUPAC1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one
SMILESCCn1c(C)c2c([n+]1CC)CC(C)(C)CC2=O
InChIInChI=1S/C14H23N2O/c1-6-15-10(3)13-11(16(15)7-2)8-14(4,5)9-12(13)17/h6-9H2,1-5H3/q+1
InChIKeyRIZQPVNERRRIFD-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.28
Rot. Bonds2

About 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one

1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one (PubChem CID 3539873) has the molecular formula C14H23N2O+ and a molecular weight of 235.35 g/mol. Its IUPAC name is 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one.

Molecular Properties

Compound Name1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one
PubChem CID3539873
Molecular FormulaC14H23N2O+
Molecular Weight235.35 g/mol
Exact Mass235.18
IUPAC Name1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one
SMILESCCn1c(C)c2c([n+]1CC)CC(C)(C)CC2=O
InChIInChI=1S/C14H23N2O/c1-6-15-10(3)13-11(16(15)7-2)8-14(4,5)9-12(13)17/h6-9H2,1-5H3/q+1
InChIKeyRIZQPVNERRRIFD-UHFFFAOYSA-N
XLogP2.28
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one?
The IUPAC name of 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one (CID 3539873) is 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one.
What is the SMILES notation for 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one?
The canonical SMILES for 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one is CCn1c(C)c2c([n+]1CC)CC(C)(C)CC2=O.
What is the InChIKey of 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one?
The InChIKey is RIZQPVNERRRIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O/c1-6-15-10(3)13-11(16(15)7-2)8-14(4,5)9-12(13)17/h6-9H2,1-5H3/q+1.
What are the key properties of 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one?
1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one has a molecular weight of 235.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one is sourced from PubChem (CID 3539873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).