methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium

C12H20N+ — CID 123564134

IUPACmethyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium
SMILESC=CCC(C=CC)=C/[N+](C)=C/CC
InChIInChI=1S/C12H20N/c1-5-8-12(9-6-2)11-13(4)10-7-3/h5-6,9-11H,1,7-8H2,2-4H3/q+1/b9-6?,12-11?,13-10+
InChIKeyURSWSOANYYETBJ-XVRJQEMGSA-N
MW178.30 g/mol
LogP3.15
Rot. Bonds5

About methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium

methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium (PubChem CID 123564134) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium.

Molecular Properties

Compound Namemethyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium
PubChem CID123564134
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Namemethyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium
SMILESC=CCC(C=CC)=C/[N+](C)=C/CC
InChIInChI=1S/C12H20N/c1-5-8-12(9-6-2)11-13(4)10-7-3/h5-6,9-11H,1,7-8H2,2-4H3/q+1/b9-6?,12-11?,13-10+
InChIKeyURSWSOANYYETBJ-XVRJQEMGSA-N
XLogP3.15
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E)-5-(dimethylamino)-3-methyl-2,4-pentadienylidene]bis(methyl)azanium
CID 2046519
N-[(1Z,3E)-4-fluoro-2-propylhepta-1,3-dienyl]ethanimine
CID 129172083
(4E)-4-[(3Z,5Z)-7-fluoro-3-methyl-2-methylidenehepta-3,5-dienylidene]-3H-pyridine
CID 156341896
(1E,3E)-N-[(E)-2-(ethylideneamino)-1-fluoroethenyl]-1-fluoro-N,2-dimethylpenta-1,3-dien-1-amine
CID 163535079
8-Dimethylamino-5-methyl-3,5,7-nonatrienylidenedimethylammonium iodide
CID 129808885
[(5Z)-5-(dimethylaminomethylidene)cyclopenta-1,3-dien-1-yl]methylidene-dimethylazanium chloride
CID 134892281
CID 164673418
CID 164673418
[5-(Dimethylamino)-3-[2-(dimethylamino)ethenyl]penta-2,4-dienylidene]-dimethylazanium
CID 498425
5-ethyl-6-fluoro-3H-azepine
CID 172369735
[(4E)-5-(dimethylamino)-3-[(E)-2-(dimethylamino)vinyl]penta-2,4-dienylidene]-dimethyl-ammonium
CID 5935493
3,6-dimethyl-3H-azepine
CID 10103165
6-propyl-3H-azepine
CID 53671035

Frequently Asked Questions

What is the IUPAC name of methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium?
The IUPAC name of methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium (CID 123564134) is methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium.
What is the SMILES notation for methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium?
The canonical SMILES for methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium is C=CCC(C=CC)=C/[N+](C)=C/CC.
What is the InChIKey of methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium?
The InChIKey is URSWSOANYYETBJ-XVRJQEMGSA-N. The full InChI is InChI=1S/C12H20N/c1-5-8-12(9-6-2)11-13(4)10-7-3/h5-6,9-11H,1,7-8H2,2-4H3/q+1/b9-6?,12-11?,13-10+.
What are the key properties of methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium?
methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium has a molecular weight of 178.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium is sourced from PubChem (CID 123564134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).