1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium

C17H28N- — CID 91520850

IUPAC1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium
SMILES[CH2-]CCC[N+]1=C(C)C(=C(C)C)C(C[CH2-])=CC1(C)C
InChIInChI=1S/C17H28N/c1-8-10-11-18-14(5)16(13(3)4)15(9-2)12-17(18,6)7/h12H,1-2,8-11H2,3-7H3/q-1
InChIKeyOOPDANPKHCJHHD-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.35
Rot. Bonds4

About 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium

1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium (PubChem CID 91520850) has the molecular formula C17H28N- and a molecular weight of 246.42 g/mol. Its IUPAC name is 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium.

Molecular Properties

Compound Name1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium
PubChem CID91520850
Molecular FormulaC17H28N-
Molecular Weight246.42 g/mol
Exact Mass246.22
IUPAC Name1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium
SMILES[CH2-]CCC[N+]1=C(C)C(=C(C)C)C(C[CH2-])=CC1(C)C
InChIInChI=1S/C17H28N/c1-8-10-11-18-14(5)16(13(3)4)15(9-2)12-17(18,6)7/h12H,1-2,8-11H2,3-7H3/q-1
InChIKeyOOPDANPKHCJHHD-UHFFFAOYSA-N
XLogP4.35
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-Diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium
CID 58291470
6,6,8-trimethyl-1,9-di(propan-2-ylidene)-3,4-dihydro-2H-quinolizin-5-ium
CID 58291551
8-ethyl-6,6-dimethyl-1,9-di(propan-2-ylidene)-3,4-dihydro-2H-quinolizin-5-ium
CID 58291554
[4-(2-Cyclohexa-2,5-dien-1-ylideneethylidene)cyclohexa-2,5-dien-1-ylidene]-dihexylazanium
CID 89955934
1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
CID 91110202
N-[(4-but-2-en-2-ylcyclohexa-1,3-dien-1-yl)methyl]pent-1-en-3-imine
CID 123341161
(3Z)-N,1-dimethyl-3-prop-2-enylidenepiperidin-4-imine
CID 123418614
ethane;6,6,8-trimethyl-1,9-dimethylidene-3,4-dihydro-2H-quinolizin-5-ium
CID 144036619
(3Z)-5-[(1Z)-buta-1,3-dienyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,6-dimethyl-3-prop-2-enylidene-2H-pyridine
CID 156430437
5-[4-[(E)-hex-1-enyl]-2H-pyrrol-5-yl]-1-methyl-3,6-dihydro-2H-pyridine
CID 159149600
4-ethyl-N-methyl-6-propan-2-ylidene-3-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-imine
CID 169936818
(4E,6E)-8-(C,N-dimethylcarbonimidoyl)-4,7,9-trimethyl-N,N-dipropyldeca-4,6,8-trien-1-amine
CID 170408527

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium?
The IUPAC name of 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium (CID 91520850) is 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium.
What is the SMILES notation for 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium?
The canonical SMILES for 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium is [CH2-]CCC[N+]1=C(C)C(=C(C)C)C(C[CH2-])=CC1(C)C.
What is the InChIKey of 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium?
The InChIKey is OOPDANPKHCJHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N/c1-8-10-11-18-14(5)16(13(3)4)15(9-2)12-17(18,6)7/h12H,1-2,8-11H2,3-7H3/q-1.
What are the key properties of 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium?
1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium has a molecular weight of 246.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium is sourced from PubChem (CID 91520850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).