hexa-2,4-dienylidene(methyl)azanium

C7H12N+ — CID 58700798

IUPAChexa-2,4-dienylidene(methyl)azanium
SMILESCC=CC=C/C=[NH+]/C
InChIInChI=1S/C7H11N/c1-3-4-5-6-7-8-2/h3-7H,1-2H3/p+1/b4-3?,6-5?,8-7+
InChIKeyADOMPLWNALIAHU-QJFNVLPESA-O
MW110.18 g/mol
LogP-0.10
Rot. Bonds2

About hexa-2,4-dienylidene(methyl)azanium

hexa-2,4-dienylidene(methyl)azanium (PubChem CID 58700798) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is hexa-2,4-dienylidene(methyl)azanium.

Molecular Properties

Compound Namehexa-2,4-dienylidene(methyl)azanium
PubChem CID58700798
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Namehexa-2,4-dienylidene(methyl)azanium
SMILESCC=CC=C/C=[NH+]/C
InChIInChI=1S/C7H11N/c1-3-4-5-6-7-8-2/h3-7H,1-2H3/p+1/b4-3?,6-5?,8-7+
InChIKeyADOMPLWNALIAHU-QJFNVLPESA-O
XLogP-0.10
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienylidene(methyl)azanium?
The IUPAC name of hexa-2,4-dienylidene(methyl)azanium (CID 58700798) is hexa-2,4-dienylidene(methyl)azanium.
What is the SMILES notation for hexa-2,4-dienylidene(methyl)azanium?
The canonical SMILES for hexa-2,4-dienylidene(methyl)azanium is CC=CC=C/C=[NH+]/C.
What is the InChIKey of hexa-2,4-dienylidene(methyl)azanium?
The InChIKey is ADOMPLWNALIAHU-QJFNVLPESA-O. The full InChI is InChI=1S/C7H11N/c1-3-4-5-6-7-8-2/h3-7H,1-2H3/p+1/b4-3?,6-5?,8-7+.
What are the key properties of hexa-2,4-dienylidene(methyl)azanium?
hexa-2,4-dienylidene(methyl)azanium has a molecular weight of 110.18 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienylidene(methyl)azanium is sourced from PubChem (CID 58700798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).