methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium

C9H16N+ — CID 123695063

IUPACmethyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium
SMILESC=[N+](C)C(C)=CC=C(C)C
InChIInChI=1S/C9H16N/c1-8(2)6-7-9(3)10(4)5/h6-7H,4H2,1-3,5H3/q+1
InChIKeyIGJRWWQQXMMERP-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.20
Rot. Bonds2

About methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium

methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium (PubChem CID 123695063) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium.

Molecular Properties

Compound Namemethyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium
PubChem CID123695063
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Namemethyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium
SMILESC=[N+](C)C(C)=CC=C(C)C
InChIInChI=1S/C9H16N/c1-8(2)6-7-9(3)10(4)5/h6-7H,4H2,1-3,5H3/q+1
InChIKeyIGJRWWQQXMMERP-UHFFFAOYSA-N
XLogP2.20
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.20
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 methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium?
The IUPAC name of methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium (CID 123695063) is methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium.
What is the SMILES notation for methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium?
The canonical SMILES for methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium is C=[N+](C)C(C)=CC=C(C)C.
What is the InChIKey of methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium?
The InChIKey is IGJRWWQQXMMERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-8(2)6-7-9(3)10(4)5/h6-7H,4H2,1-3,5H3/q+1.
What are the key properties of methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium?
methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium has a molecular weight of 138.23 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(5-methylhexa-2,4-dien-2-yl)-methylideneazanium is sourced from PubChem (CID 123695063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).