aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium

C25H47N2+ — CID 123908407

IUPACaniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium
SMILESCC.CC.CC.CC(C)=C(C)C.CC[n+]1ccccc1.Nc1ccccc1
InChIInChI=1S/C7H10N.C6H7N.C6H12.3C2H6/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;1-5(2)6(3)4;3*1-2/h3-7H,2H2,1H3;1-5H,7H2;1-4H3;3*1-2H3/q+1;;;;;
InChIKeyPFLSQSAZWFSOLO-UHFFFAOYSA-N
MW375.67 g/mol
LogP7.70
Rot. Bonds1

About aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium

aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium (PubChem CID 123908407) has the molecular formula C25H47N2+ and a molecular weight of 375.67 g/mol. Its IUPAC name is aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium.

Molecular Properties

Compound Nameaniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium
PubChem CID123908407
Molecular FormulaC25H47N2+
Molecular Weight375.67 g/mol
Exact Mass375.37
IUPAC Nameaniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium
SMILESCC.CC.CC.CC(C)=C(C)C.CC[n+]1ccccc1.Nc1ccccc1
InChIInChI=1S/C7H10N.C6H7N.C6H12.3C2H6/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;1-5(2)6(3)4;3*1-2/h3-7H,2H2,1H3;1-5H,7H2;1-4H3;3*1-2H3/q+1;;;;;
InChIKeyPFLSQSAZWFSOLO-UHFFFAOYSA-N
XLogP7.70
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.67
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbanide;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium;propane;rhodium;1,2,3,4-tetrahydronaphthalene
CID 158712360
bis(1-ethylpyridin-1-ium);bromide;chloride
CID 70621329
aniline;ethanol
CID 22137766
tris(1-ethylpyridin-1-ium);trichloride
CID 175102745
aniline;2,3-dimethylbut-2-ene;ethane;pyridine
CID 123663705
aniline;ethane;2-methylprop-1-ene
CID 123218647
aniline;methanol
CID 140536335
aniline;benzene;ethane;iodomethane
CID 161231070
aniline;carbanide;ethane;yttrium
CID 160556611
cyanamide;1-ethylpyridin-1-ium
CID 118237262
acetic acid;1-ethylpyridin-1-ium;formic acid
CID 175559177
1-ethylpyridin-1-ium;1-methylpyridin-1-ium
CID 160508395

Frequently Asked Questions

What is the IUPAC name of aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium?
The IUPAC name of aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium (CID 123908407) is aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium.
What is the SMILES notation for aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium?
The canonical SMILES for aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium is CC.CC.CC.CC(C)=C(C)C.CC[n+]1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium?
The InChIKey is PFLSQSAZWFSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N.C6H7N.C6H12.3C2H6/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;1-5(2)6(3)4;3*1-2/h3-7H,2H2,1H3;1-5H,7H2;1-4H3;3*1-2H3/q+1;;;;;.
What are the key properties of aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium?
aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium has a molecular weight of 375.67 g/mol, XLogP of 7.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium is sourced from PubChem (CID 123908407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).