3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium

C38H64N+ — CID 69397188

IUPAC3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCCc1cc[n+](CCCc2ccccc2)cc1CCCCCCCCCCCC
InChIInChI=1S/C38H64N/c1-3-5-7-9-11-13-15-17-19-24-30-37-32-34-39(33-26-29-36-27-22-21-23-28-36)35-38(37)31-25-20-18-16-14-12-10-8-6-4-2/h21-23,27-28,32,34-35H,3-20,24-26,29-31,33H2,1-2H3/q+1
InChIKeyGPVKUMGCSWBBMW-UHFFFAOYSA-N
MW534.94 g/mol
LogP11.53
Rot. Bonds26

About 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium

3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium (PubChem CID 69397188) has the molecular formula C38H64N+ and a molecular weight of 534.94 g/mol. Its IUPAC name is 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
PubChem CID69397188
Molecular FormulaC38H64N+
Molecular Weight534.94 g/mol
Exact Mass534.50
IUPAC Name3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCCc1cc[n+](CCCc2ccccc2)cc1CCCCCCCCCCCC
InChIInChI=1S/C38H64N/c1-3-5-7-9-11-13-15-17-19-24-30-37-32-34-39(33-26-29-36-27-22-21-23-28-36)35-38(37)31-25-20-18-16-14-12-10-8-6-4-2/h21-23,27-28,32,34-35H,3-20,24-26,29-31,33H2,1-2H3/q+1
InChIKeyGPVKUMGCSWBBMW-UHFFFAOYSA-N
XLogP11.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.94
LogP ≤ 511.53
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

3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69395347
1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
CID 69395503
3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269
1-pentyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396186
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075

Frequently Asked Questions

What is the IUPAC name of 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium?
The IUPAC name of 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium (CID 69397188) is 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium.
What is the SMILES notation for 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium?
The canonical SMILES for 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium is CCCCCCCCCCCCc1cc[n+](CCCc2ccccc2)cc1CCCCCCCCCCCC.
What is the InChIKey of 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium?
The InChIKey is GPVKUMGCSWBBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N/c1-3-5-7-9-11-13-15-17-19-24-30-37-32-34-39(33-26-29-36-27-22-21-23-28-36)35-38(37)31-25-20-18-16-14-12-10-8-6-4-2/h21-23,27-28,32,34-35H,3-20,24-26,29-31,33H2,1-2H3/q+1.
What are the key properties of 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium?
3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium has a molecular weight of 534.94 g/mol, XLogP of 11.53, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium is sourced from PubChem (CID 69397188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).