(4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium

C11H20NO+ — CID 167083277

IUPAC(4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
SMILESCOC1=CCC(C[N+](C)(C)C)C=C1
InChIInChI=1S/C11H20NO/c1-12(2,3)9-10-5-7-11(13-4)8-6-10/h5,7-8,10H,6,9H2,1-4H3/q+1
InChIKeyPIQDHHLEQNXXOQ-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.80
Rot. Bonds3

About (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium

(4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium (PubChem CID 167083277) has the molecular formula C11H20NO+ and a molecular weight of 182.29 g/mol. Its IUPAC name is (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium.

Molecular Properties

Compound Name(4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
PubChem CID167083277
Molecular FormulaC11H20NO+
Molecular Weight182.29 g/mol
Exact Mass182.15
IUPAC Name(4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
SMILESCOC1=CCC(C[N+](C)(C)C)C=C1
InChIInChI=1S/C11H20NO/c1-12(2,3)9-10-5-7-11(13-4)8-6-10/h5,7-8,10H,6,9H2,1-4H3/q+1
InChIKeyPIQDHHLEQNXXOQ-UHFFFAOYSA-N
XLogP1.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
The IUPAC name of (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium (CID 167083277) is (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium.
What is the SMILES notation for (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
The canonical SMILES for (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium is COC1=CCC(C[N+](C)(C)C)C=C1.
What is the InChIKey of (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
The InChIKey is PIQDHHLEQNXXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO/c1-12(2,3)9-10-5-7-11(13-4)8-6-10/h5,7-8,10H,6,9H2,1-4H3/q+1.
What are the key properties of (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
(4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium has a molecular weight of 182.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-2,4-dien-1-yl)methyl-trimethylazanium is sourced from PubChem (CID 167083277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).