dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium

C12H20N+ — CID 123894351

IUPACdimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium
SMILESCC=CC=CC(C=[N+](C)C)=C(C)C
InChIInChI=1S/C12H20N/c1-6-7-8-9-12(11(2)3)10-13(4)5/h6-10H,1-5H3/q+1
InChIKeyBLYCFNIZKRLVSR-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.80
Rot. Bonds3

About dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium

dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium (PubChem CID 123894351) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium.

Molecular Properties

Compound Namedimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium
PubChem CID123894351
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Namedimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium
SMILESCC=CC=CC(C=[N+](C)C)=C(C)C
InChIInChI=1S/C12H20N/c1-6-7-8-9-12(11(2)3)10-13(4)5/h6-10H,1-5H3/q+1
InChIKeyBLYCFNIZKRLVSR-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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 dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium?
The IUPAC name of dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium (CID 123894351) is dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium.
What is the SMILES notation for dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium?
The canonical SMILES for dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium is CC=CC=CC(C=[N+](C)C)=C(C)C.
What is the InChIKey of dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium?
The InChIKey is BLYCFNIZKRLVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-6-7-8-9-12(11(2)3)10-13(4)5/h6-10H,1-5H3/q+1.
What are the key properties of dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium?
dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium has a molecular weight of 178.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-propan-2-ylidenehepta-3,5-dienylidene)azanium is sourced from PubChem (CID 123894351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).