2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium

C14H18N+ — CID 123513372

IUPAC2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium
SMILESC=CC=C(C=C)c1cccc[n+]1C(C)C
InChIInChI=1S/C14H18N/c1-5-9-13(6-2)14-10-7-8-11-15(14)12(3)4/h5-12H,1-2H2,3-4H3/q+1
InChIKeyOWMRPWUFDGTEOG-UHFFFAOYSA-N
MW200.30 g/mol
LogP3.31
Rot. Bonds4

About 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium

2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium (PubChem CID 123513372) has the molecular formula C14H18N+ and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium
PubChem CID123513372
Molecular FormulaC14H18N+
Molecular Weight200.30 g/mol
Exact Mass200.14
IUPAC Name2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium
SMILESC=CC=C(C=C)c1cccc[n+]1C(C)C
InChIInChI=1S/C14H18N/c1-5-9-13(6-2)14-10-7-8-11-15(14)12(3)4/h5-12H,1-2H2,3-4H3/q+1
InChIKeyOWMRPWUFDGTEOG-UHFFFAOYSA-N
XLogP3.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
CID 145141149
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene
CID 145356580
ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl]benzene;methane
CID 177324817
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one
CID 163300846
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
CID 142310236

Frequently Asked Questions

What is the IUPAC name of 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium (CID 123513372) is 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium is C=CC=C(C=C)c1cccc[n+]1C(C)C.
What is the InChIKey of 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium?
The InChIKey is OWMRPWUFDGTEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N/c1-5-9-13(6-2)14-10-7-8-11-15(14)12(3)4/h5-12H,1-2H2,3-4H3/q+1.
What are the key properties of 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium?
2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium has a molecular weight of 200.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 123513372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).