(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium

C10H17IN+ — CID 54530743

IUPAC(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium
SMILESCC1(I)C=CC([N+](C)(C)C)=CC1
InChIInChI=1S/C10H17IN/c1-10(11)7-5-9(6-8-10)12(2,3)4/h5-7H,8H2,1-4H3/q+1
InChIKeyABDLMNDLIMILJK-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.73
Rot. Bonds1

About (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium

(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium (PubChem CID 54530743) has the molecular formula C10H17IN+ and a molecular weight of 278.16 g/mol. Its IUPAC name is (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium.

Molecular Properties

Compound Name(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium
PubChem CID54530743
Molecular FormulaC10H17IN+
Molecular Weight278.16 g/mol
Exact Mass278.04
IUPAC Name(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium
SMILESCC1(I)C=CC([N+](C)(C)C)=CC1
InChIInChI=1S/C10H17IN/c1-10(11)7-5-9(6-8-10)12(2,3)4/h5-7H,8H2,1-4H3/q+1
InChIKeyABDLMNDLIMILJK-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N,4-trimethylcyclohexa-1,5-dien-1-amine
CID 19940301
1-Methyl-6-methylidene-2,3-di(propan-2-yl)pyridine
CID 20701235
N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 21647338
lithium N,N-dimethyl-3-propan-2-ylbenzene-2-id-1-amine
CID 57534507
lithium 3-tert-butyl-N,N-dimethylbenzene-2-id-1-amine
CID 57534957
magnesium;N,N-dimethyl-3-propan-2-ylbenzene-2-id-1-amine;bromide
CID 57535152
N,N,3,4-tetramethylcyclohexa-1,5-dien-1-amine
CID 58801190
N,N-dimethyl-3-(3-methylpentan-2-ylidene)cyclohexa-1,5-dien-1-amine
CID 70148837
(3R)-N,N,3-trimethylcyclohexa-1,5-dien-1-amine
CID 70218059
N,N,3-trimethylcyclohexa-1,5-dien-1-amine
CID 77796305
(2E,4Z)-N,N-dimethylocta-2,4-dien-3-amine
CID 89129802
(6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine
CID 89153744

Frequently Asked Questions

What is the IUPAC name of (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium?
The IUPAC name of (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium (CID 54530743) is (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium.
What is the SMILES notation for (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium?
The canonical SMILES for (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium is CC1(I)C=CC([N+](C)(C)C)=CC1.
What is the InChIKey of (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium?
The InChIKey is ABDLMNDLIMILJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN/c1-10(11)7-5-9(6-8-10)12(2,3)4/h5-7H,8H2,1-4H3/q+1.
What are the key properties of (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium?
(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium has a molecular weight of 278.16 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-4-methylcyclohexa-1,5-dien-1-yl)-trimethylazanium is sourced from PubChem (CID 54530743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).