1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium

C12H22N+ — CID 139254730

IUPAC1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium
SMILESCC(C)=C1CC(C)=C(C)C[N+]1(C)C
InChIInChI=1S/C12H22N/c1-9(2)12-7-10(3)11(4)8-13(12,5)6/h7-8H2,1-6H3/q+1
InChIKeyBYXJKTWJHGVWSP-UHFFFAOYSA-N
MW180.31 g/mol
LogP3.10
Rot. Bonds

About 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium

1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium (PubChem CID 139254730) has the molecular formula C12H22N+ and a molecular weight of 180.31 g/mol. Its IUPAC name is 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium.

Molecular Properties

Compound Name1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium
PubChem CID139254730
Molecular FormulaC12H22N+
Molecular Weight180.31 g/mol
Exact Mass180.17
IUPAC Name1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium
SMILESCC(C)=C1CC(C)=C(C)C[N+]1(C)C
InChIInChI=1S/C12H22N/c1-9(2)12-7-10(3)11(4)8-13(12,5)6/h7-8H2,1-6H3/q+1
InChIKeyBYXJKTWJHGVWSP-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium?
The IUPAC name of 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium (CID 139254730) is 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium.
What is the SMILES notation for 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium?
The canonical SMILES for 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium is CC(C)=C1CC(C)=C(C)C[N+]1(C)C.
What is the InChIKey of 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium?
The InChIKey is BYXJKTWJHGVWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N/c1-9(2)12-7-10(3)11(4)8-13(12,5)6/h7-8H2,1-6H3/q+1.
What are the key properties of 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium?
1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium has a molecular weight of 180.31 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4-tetramethyl-6-propan-2-ylidene-2,5-dihydropyridin-1-ium is sourced from PubChem (CID 139254730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).