1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium

C17H30N+ — CID 58291470

IUPAC1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium
SMILESCCC1=CC(C)(C)[N+](CC)=C(C(C)C)C1=C(C)C
InChIInChI=1S/C17H30N/c1-9-14-11-17(7,8)18(10-2)16(13(5)6)15(14)12(3)4/h11,13H,9-10H2,1-8H3/q+1
InChIKeyQPQZOVXYTUGIQN-UHFFFAOYSA-N
MW248.43 g/mol
LogP4.58
Rot. Bonds3

About 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium

1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium (PubChem CID 58291470) has the molecular formula C17H30N+ and a molecular weight of 248.43 g/mol. Its IUPAC name is 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium.

Molecular Properties

Compound Name1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium
PubChem CID58291470
Molecular FormulaC17H30N+
Molecular Weight248.43 g/mol
Exact Mass248.24
IUPAC Name1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium
SMILESCCC1=CC(C)(C)[N+](CC)=C(C(C)C)C1=C(C)C
InChIInChI=1S/C17H30N/c1-9-14-11-17(7,8)18(10-2)16(13(5)6)15(14)12(3)4/h11,13H,9-10H2,1-8H3/q+1
InChIKeyQPQZOVXYTUGIQN-UHFFFAOYSA-N
XLogP4.58
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium?
The IUPAC name of 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium (CID 58291470) is 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium.
What is the SMILES notation for 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium?
The canonical SMILES for 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium is CCC1=CC(C)(C)[N+](CC)=C(C(C)C)C1=C(C)C.
What is the InChIKey of 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium?
The InChIKey is QPQZOVXYTUGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N/c1-9-14-11-17(7,8)18(10-2)16(13(5)6)15(14)12(3)4/h11,13H,9-10H2,1-8H3/q+1.
What are the key properties of 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium?
1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium has a molecular weight of 248.43 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-2,2-dimethyl-6-propan-2-yl-5-propan-2-ylidenepyridin-1-ium is sourced from PubChem (CID 58291470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).