1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium

C45H86N+ — CID 69395325

IUPAC1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCC)c[n+](CCCCCCCCCCCC)c1
InChIInChI=1S/C45H86N/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-44-41-45(39-36-33-30-27-25-23-20-17-14-11-8-5-2)43-46(42-44)40-37-34-31-28-21-18-15-12-9-6-3/h41-43H,4-40H2,1-3H3/q+1
InChIKeyYCTQVZCMEXQEOT-UHFFFAOYSA-N
MW641.19 g/mol
LogP15.38
Rot. Bonds37

About 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium

1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium (PubChem CID 69395325) has the molecular formula C45H86N+ and a molecular weight of 641.19 g/mol. Its IUPAC name is 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
PubChem CID69395325
Molecular FormulaC45H86N+
Molecular Weight641.19 g/mol
Exact Mass640.68
IUPAC Name1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCC)c[n+](CCCCCCCCCCCC)c1
InChIInChI=1S/C45H86N/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-44-41-45(39-36-33-30-27-25-23-20-17-14-11-8-5-2)43-46(42-44)40-37-34-31-28-21-18-15-12-9-6-3/h41-43H,4-40H2,1-3H3/q+1
InChIKeyYCTQVZCMEXQEOT-UHFFFAOYSA-N
XLogP15.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.19
LogP ≤ 515.38
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-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
3,5-didecyl-1-heptadecylpyridin-1-ium
CID 154159083
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028
1-heptadecyl-3,5-dipropylpyridin-1-ium
CID 69388457
3,5-didodecyl-1-ethylpyridin-1-ium
CID 69391702
1-butyl-3,5-dipropylpyridin-1-ium
CID 69395141
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium?
The IUPAC name of 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium (CID 69395325) is 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium.
What is the SMILES notation for 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium?
The canonical SMILES for 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium is CCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCC)c[n+](CCCCCCCCCCCC)c1.
What is the InChIKey of 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium?
The InChIKey is YCTQVZCMEXQEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86N/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-44-41-45(39-36-33-30-27-25-23-20-17-14-11-8-5-2)43-46(42-44)40-37-34-31-28-21-18-15-12-9-6-3/h41-43H,4-40H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium?
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium has a molecular weight of 641.19 g/mol, XLogP of 15.38, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium is sourced from PubChem (CID 69395325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).