3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium

C12H20N+ — CID 123607054

IUPAC3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium
SMILESC=C(C(C)=C(C)C=CC)/[N+](C)=C/C
InChIInChI=1S/C12H20N/c1-7-9-10(3)11(4)12(5)13(6)8-2/h7-9H,5H2,1-4,6H3/q+1/b9-7?,11-10?,13-8+
InChIKeyDFGKSMVYEZJFDJ-UGZFPUBWSA-N
MW178.30 g/mol
LogP3.15
Rot. Bonds3

About 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium

3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium (PubChem CID 123607054) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium.

Molecular Properties

Compound Name3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium
PubChem CID123607054
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium
SMILESC=C(C(C)=C(C)C=CC)/[N+](C)=C/C
InChIInChI=1S/C12H20N/c1-7-9-10(3)11(4)12(5)13(6)8-2/h7-9H,5H2,1-4,6H3/q+1/b9-7?,11-10?,13-8+
InChIKeyDFGKSMVYEZJFDJ-UGZFPUBWSA-N
XLogP3.15
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium?
The IUPAC name of 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium (CID 123607054) is 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium.
What is the SMILES notation for 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium?
The canonical SMILES for 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium is C=C(C(C)=C(C)C=CC)/[N+](C)=C/C.
What is the InChIKey of 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium?
The InChIKey is DFGKSMVYEZJFDJ-UGZFPUBWSA-N. The full InChI is InChI=1S/C12H20N/c1-7-9-10(3)11(4)12(5)13(6)8-2/h7-9H,5H2,1-4,6H3/q+1/b9-7?,11-10?,13-8+.
What are the key properties of 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium?
3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium has a molecular weight of 178.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium is sourced from PubChem (CID 123607054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).