3,5-didodecyl-1-propan-2-ylpyridin-1-ium

C32H60N+ — CID 69388859

IUPAC3,5-didodecyl-1-propan-2-ylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c[n+](C(C)C)c1
InChIInChI=1S/C32H60N/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-32(29-33(28-31)30(3)4)26-24-22-20-18-16-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3/q+1
InChIKeyNMQVLRWFYSLYAW-UHFFFAOYSA-N
MW458.84 g/mol
LogP10.48
Rot. Bonds23

About 3,5-didodecyl-1-propan-2-ylpyridin-1-ium

3,5-didodecyl-1-propan-2-ylpyridin-1-ium (PubChem CID 69388859) has the molecular formula C32H60N+ and a molecular weight of 458.84 g/mol. Its IUPAC name is 3,5-didodecyl-1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name3,5-didodecyl-1-propan-2-ylpyridin-1-ium
PubChem CID69388859
Molecular FormulaC32H60N+
Molecular Weight458.84 g/mol
Exact Mass458.47
IUPAC Name3,5-didodecyl-1-propan-2-ylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c[n+](C(C)C)c1
InChIInChI=1S/C32H60N/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-32(29-33(28-31)30(3)4)26-24-22-20-18-16-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3/q+1
InChIKeyNMQVLRWFYSLYAW-UHFFFAOYSA-N
XLogP10.48
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,5-didecyl-1-propan-2-ylpyridin-1-ium
CID 69395739
1-propan-2-yl-3,5-di(tridecyl)pyridin-1-ium
CID 69387084
3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69387521
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325
3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
3,5-didecyl-1-heptadecylpyridin-1-ium
CID 154159083
3,5-didodecyl-1-ethylpyridin-1-ium
CID 69391702
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
3,5-di(nonyl)-1-phenylpyridin-1-ium
CID 69394551

Frequently Asked Questions

What is the IUPAC name of 3,5-didodecyl-1-propan-2-ylpyridin-1-ium?
The IUPAC name of 3,5-didodecyl-1-propan-2-ylpyridin-1-ium (CID 69388859) is 3,5-didodecyl-1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 3,5-didodecyl-1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 3,5-didodecyl-1-propan-2-ylpyridin-1-ium is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c[n+](C(C)C)c1.
What is the InChIKey of 3,5-didodecyl-1-propan-2-ylpyridin-1-ium?
The InChIKey is NMQVLRWFYSLYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-32(29-33(28-31)30(3)4)26-24-22-20-18-16-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3/q+1.
What are the key properties of 3,5-didodecyl-1-propan-2-ylpyridin-1-ium?
3,5-didodecyl-1-propan-2-ylpyridin-1-ium has a molecular weight of 458.84 g/mol, XLogP of 10.48, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-didodecyl-1-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 69388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).