hexa-2,4-dien-2-yl-methyl-methylideneazanium

C8H14N+ — CID 91469582

IUPAChexa-2,4-dien-2-yl-methyl-methylideneazanium
SMILESC=[N+](C)C(C)=CC=CC
InChIInChI=1S/C8H14N/c1-5-6-7-8(2)9(3)4/h5-7H,3H2,1-2,4H3/q+1
InChIKeyMSINCCNAXMCGCB-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.81
Rot. Bonds2

About hexa-2,4-dien-2-yl-methyl-methylideneazanium

hexa-2,4-dien-2-yl-methyl-methylideneazanium (PubChem CID 91469582) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is hexa-2,4-dien-2-yl-methyl-methylideneazanium.

Molecular Properties

Compound Namehexa-2,4-dien-2-yl-methyl-methylideneazanium
PubChem CID91469582
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Namehexa-2,4-dien-2-yl-methyl-methylideneazanium
SMILESC=[N+](C)C(C)=CC=CC
InChIInChI=1S/C8H14N/c1-5-6-7-8(2)9(3)4/h5-7H,3H2,1-2,4H3/q+1
InChIKeyMSINCCNAXMCGCB-UHFFFAOYSA-N
XLogP1.81
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.81
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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Related Compounds

1,2,7-Trimethylazepine
CID 21766428
N-[(2Z,4Z)-6-fluorohexa-2,4-dien-2-yl]methanimine
CID 154674774
N-[(2Z,4E)-5-fluoropenta-2,4-dien-2-yl]methanimine
CID 176684240
N,N-dimethylpenta-1,3-dien-3-amine
CID 6713359
N,N-dimethylhexa-2,4-dien-3-amine
CID 53824624
[(3E)-hexa-1,3,5-trien-3-yl]-trimethylazanium
CID 57684182
(3E,5E)-N,N-dimethylocta-1,3,5,7-tetraen-3-amine
CID 57762759
(3Z,5E)-N,N-dimethylhepta-1,3,5-trien-4-amine
CID 59083522
(2E,4Z)-N,N-dimethylhexa-2,4-dien-2-amine
CID 59881286
(2E,4Z)-N,N-dimethylhexa-2,4-dien-3-amine
CID 60086294
N,N-dimethylhepta-1,3,5-trien-4-amine
CID 72511358
N,N-dimethylhexa-2,4-dien-2-amine
CID 72586535

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dien-2-yl-methyl-methylideneazanium?
The IUPAC name of hexa-2,4-dien-2-yl-methyl-methylideneazanium (CID 91469582) is hexa-2,4-dien-2-yl-methyl-methylideneazanium.
What is the SMILES notation for hexa-2,4-dien-2-yl-methyl-methylideneazanium?
The canonical SMILES for hexa-2,4-dien-2-yl-methyl-methylideneazanium is C=[N+](C)C(C)=CC=CC.
What is the InChIKey of hexa-2,4-dien-2-yl-methyl-methylideneazanium?
The InChIKey is MSINCCNAXMCGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-5-6-7-8(2)9(3)4/h5-7H,3H2,1-2,4H3/q+1.
What are the key properties of hexa-2,4-dien-2-yl-methyl-methylideneazanium?
hexa-2,4-dien-2-yl-methyl-methylideneazanium has a molecular weight of 124.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dien-2-yl-methyl-methylideneazanium is sourced from PubChem (CID 91469582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).