dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium

C13H20NO+ — CID 134899005

IUPACdimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCC(=O)CCC1(C)C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C13H20NO/c1-11(15)5-8-13(2)9-6-12(7-10-13)14(3)4/h6-7,9-10H,5,8H2,1-4H3/q+1
InChIKeyNGUVXSKXUVDMQC-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.20
Rot. Bonds3

About dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium

dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 134899005) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID134899005
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Namedimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCC(=O)CCC1(C)C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C13H20NO/c1-11(15)5-8-13(2)9-6-12(7-10-13)14(3)4/h6-7,9-10H,5,8H2,1-4H3/q+1
InChIKeyNGUVXSKXUVDMQC-UHFFFAOYSA-N
XLogP2.20
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium (CID 134899005) is dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium is CC(=O)CCC1(C)C=CC(=[N+](C)C)C=C1.
What is the InChIKey of dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is NGUVXSKXUVDMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO/c1-11(15)5-8-13(2)9-6-12(7-10-13)14(3)4/h6-7,9-10H,5,8H2,1-4H3/q+1.
What are the key properties of dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium?
dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 206.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 134899005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).