methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium

C12H20N+ — CID 123423978

IUPACmethyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium
SMILESCC=CC=C(C)C=C[N+](C)=C(C)C
InChIInChI=1S/C12H20N/c1-6-7-8-12(4)9-10-13(5)11(2)3/h6-10H,1-5H3/q+1
InChIKeyISDAWQJXOZEGFB-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.15
Rot. Bonds3

About methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium

methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium (PubChem CID 123423978) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium.

Molecular Properties

Compound Namemethyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium
PubChem CID123423978
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Namemethyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium
SMILESCC=CC=C(C)C=C[N+](C)=C(C)C
InChIInChI=1S/C12H20N/c1-6-7-8-12(4)9-10-13(5)11(2)3/h6-10H,1-5H3/q+1
InChIKeyISDAWQJXOZEGFB-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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

[(2E,4E)-5-(dimethylamino)-3-methyl-2,4-pentadienylidene]bis(methyl)azanium
CID 2046519
[5-(Dimethylamino)-3-[2-(dimethylamino)ethenyl]penta-2,4-dienylidene]-dimethylazanium
CID 498425
[(4E)-5-(dimethylamino)-3-[(E)-2-(dimethylamino)vinyl]penta-2,4-dienylidene]-dimethyl-ammonium
CID 5935493
N-methyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-imine
CID 53800904
2,5-dimethylhexa-2,4-diene;N-(2-methylprop-1-enyl)propan-2-imine
CID 54292695
(1E,3E)-5-ethenylimino-N,N-dimethylhexa-1,3-dien-1-amine
CID 89257885
2-ethenyl-N-ethyl-N-methyl-3-methyliminohepta-1,4,6-trien-1-amine
CID 90887442
3-Propan-2-yl-1-propan-2-ylidenepyrrol-1-ium
CID 91216970
5-methyl-N-penta-1,4-dienylhexa-3,5-dien-2-imine
CID 123158952
2,3-Dimethyl-1-penta-2,4-dien-2-ylazet-1-ium
CID 123356199
(4,6-Dimethyl-3-methylideneocta-4,6-dien-2-ylidene)-methyl-prop-1-enylazanium
CID 123453531
Methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium
CID 123563926

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium?
The IUPAC name of methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium (CID 123423978) is methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium.
What is the SMILES notation for methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium?
The canonical SMILES for methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium is CC=CC=C(C)C=C[N+](C)=C(C)C.
What is the InChIKey of methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium?
The InChIKey is ISDAWQJXOZEGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-6-7-8-12(4)9-10-13(5)11(2)3/h6-10H,1-5H3/q+1.
What are the key properties of methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium?
methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium has a molecular weight of 178.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium is sourced from PubChem (CID 123423978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).