1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium

C34H50N2O+2 — CID 102030143

IUPAC1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCC[n+]1ccc(-c2cc[n+](CCCCOc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C34H50N2O/c1-8-9-10-11-18-35-20-14-28(15-21-35)29-16-22-36(23-17-29)19-12-13-24-37-32-26-30(33(2,3)4)25-31(27-32)34(5,6)7/h14-17,20-23,25-27H,8-13,18-19,24H2,1-7H3/q+2
InChIKeyRQSDKJLPSZCBTM-UHFFFAOYSA-N
MW502.79 g/mol
LogP7.96
Rot. Bonds12

About 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium

1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 102030143) has the molecular formula C34H50N2O+2 and a molecular weight of 502.79 g/mol. Its IUPAC name is 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID102030143
Molecular FormulaC34H50N2O+2
Molecular Weight502.79 g/mol
Exact Mass502.39
IUPAC Name1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCC[n+]1ccc(-c2cc[n+](CCCCOc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C34H50N2O/c1-8-9-10-11-18-35-20-14-28(15-21-35)29-16-22-36(23-17-29)19-12-13-24-37-32-26-30(33(2,3)4)25-31(27-32)34(5,6)7/h14-17,20-23,25-27H,8-13,18-19,24H2,1-7H3/q+2
InChIKeyRQSDKJLPSZCBTM-UHFFFAOYSA-N
XLogP7.96
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-butoxy-3,5-ditert-butylbenzene
CID 57175272
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619
2,6-ditert-butyl-4-decoxyphenol
CID 18417198

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium (CID 102030143) is 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCC[n+]1ccc(-c2cc[n+](CCCCOc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is RQSDKJLPSZCBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O/c1-8-9-10-11-18-35-20-14-28(15-21-35)29-16-22-36(23-17-29)19-12-13-24-37-32-26-30(33(2,3)4)25-31(27-32)34(5,6)7/h14-17,20-23,25-27H,8-13,18-19,24H2,1-7H3/q+2.
What are the key properties of 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium?
1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 502.79 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 102030143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).