but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium

C12H18N+ — CID 91801978

IUPACbut-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium
SMILESCC=C(C)/[N+](C)=C/C1=CCCC=C1
InChIInChI=1S/C12H18N/c1-4-11(2)13(3)10-12-8-6-5-7-9-12/h4,6,8-10H,5,7H2,1-3H3/q+1/b11-4?,13-10+
InChIKeySUSDYWCZOHSFTJ-WCHUCJHYSA-N
MW176.28 g/mol
LogP2.90
Rot. Bonds2

About but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium

but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium (PubChem CID 91801978) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium.

Molecular Properties

Compound Namebut-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium
PubChem CID91801978
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Namebut-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium
SMILESCC=C(C)/[N+](C)=C/C1=CCCC=C1
InChIInChI=1S/C12H18N/c1-4-11(2)13(3)10-12-8-6-5-7-9-12/h4,6,8-10H,5,7H2,1-3H3/q+1/b11-4?,13-10+
InChIKeySUSDYWCZOHSFTJ-WCHUCJHYSA-N
XLogP2.90
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylbut-2-en-1-imine
CID 91428366
3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium
CID 90880239
8-Dimethylamino-5-methyl-3,5,7-nonatrienylidenedimethylammonium iodide
CID 129808885
CID 164673418
CID 164673418
N-(6-propylidenecyclohexa-1,3-dien-1-yl)propan-1-imine
CID 53831115
2-tert-butyl-5-methylidene-4H-pyridine
CID 58468592
3-methyl-8H-isoquinolin-8-ide;yttrium
CID 59098037
3-methyl-5H-isoquinolin-5-ide;yttrium
CID 59098050
[(2E,4Z,6E,8E)-9-(dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 59109574
2-methyl-5-methylidene-4H-pyridine
CID 69535426
[9-(Dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 72519405
(3E)-3-(3-methylbut-2-enylidene)-4-methylidenepyridine
CID 88275820

Frequently Asked Questions

What is the IUPAC name of but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium?
The IUPAC name of but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium (CID 91801978) is but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium.
What is the SMILES notation for but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium?
The canonical SMILES for but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium is CC=C(C)/[N+](C)=C/C1=CCCC=C1.
What is the InChIKey of but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium?
The InChIKey is SUSDYWCZOHSFTJ-WCHUCJHYSA-N. The full InChI is InChI=1S/C12H18N/c1-4-11(2)13(3)10-12-8-6-5-7-9-12/h4,6,8-10H,5,7H2,1-3H3/q+1/b11-4?,13-10+.
What are the key properties of but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium?
but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium has a molecular weight of 176.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium is sourced from PubChem (CID 91801978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).