1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium

C27H50N+ — CID 69395727

IUPAC1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C27H50N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-26(24(2)3)21-27(23-28)25(4)5/h21-25H,6-20H2,1-5H3/q+1
InChIKeyYWKXPYKVLDNVKS-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.70
Rot. Bonds17

About 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium

1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium (PubChem CID 69395727) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium
PubChem CID69395727
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Name1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C27H50N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-26(24(2)3)21-27(23-28)25(4)5/h21-25H,6-20H2,1-5H3/q+1
InChIKeyYWKXPYKVLDNVKS-UHFFFAOYSA-N
XLogP8.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.70
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

1-dodecyl-3,5-di(propan-2-yl)pyridin-1-ium
CID 69387947
3,5-di(propan-2-yl)-1-propylpyridin-1-ium
CID 69388481
3-propan-2-yl-1-undecylpyridin-1-ium
CID 69410244
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
1-ethyl-3,5-di(propan-2-yl)pyridin-1-ium
CID 69390119
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265
1-heptadecyl-3,5-dipropylpyridin-1-ium
CID 69388457
3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325
3,5-didecyl-1-heptadecylpyridin-1-ium
CID 154159083
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium?
The IUPAC name of 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium (CID 69395727) is 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium?
The canonical SMILES for 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1cc(C(C)C)cc(C(C)C)c1.
What is the InChIKey of 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium?
The InChIKey is YWKXPYKVLDNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-26(24(2)3)21-27(23-28)25(4)5/h21-25H,6-20H2,1-5H3/q+1.
What are the key properties of 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium?
1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium has a molecular weight of 388.70 g/mol, XLogP of 8.70, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium is sourced from PubChem (CID 69395727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).