tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium

C59H82N+ — CID 67605741

IUPACtetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium
SMILESC=c1ccc(=C)cc1.C=c1ccc(=C)cc1.C=c1ccc(=C)cc1.C=c1ccc(=C)cc1.CCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C27H50N.4C8H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;4*1-7-3-5-8(2)6-4-7/h21,23-24,26-27H,2-20,22,25H2,1H3;4*3-6H,1-2H2/q+1;;;;
InChIKeyAWWQZIUIGSOCLC-UHFFFAOYSA-N
MW805.31 g/mol
LogP10.82
Rot. Bonds21

About tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium

tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium (PubChem CID 67605741) has the molecular formula C59H82N+ and a molecular weight of 805.31 g/mol. Its IUPAC name is tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium.

Molecular Properties

Compound Nametetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium
PubChem CID67605741
Molecular FormulaC59H82N+
Molecular Weight805.31 g/mol
Exact Mass804.64
IUPAC Nametetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium
SMILESC=c1ccc(=C)cc1.C=c1ccc(=C)cc1.C=c1ccc(=C)cc1.C=c1ccc(=C)cc1.CCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C27H50N.4C8H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;4*1-7-3-5-8(2)6-4-7/h21,23-24,26-27H,2-20,22,25H2,1H3;4*3-6H,1-2H2/q+1;;;;
InChIKeyAWWQZIUIGSOCLC-UHFFFAOYSA-N
XLogP10.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.31
LogP ≤ 510.82
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-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-hexadecylpyridin-1-ium cyanide
CID 19373766
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium?
The IUPAC name of tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium (CID 67605741) is tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium.
What is the SMILES notation for tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium?
The canonical SMILES for tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium is C=c1ccc(=C)cc1.C=c1ccc(=C)cc1.C=c1ccc(=C)cc1.C=c1ccc(=C)cc1.CCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium?
The InChIKey is AWWQZIUIGSOCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N.4C8H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;4*1-7-3-5-8(2)6-4-7/h21,23-24,26-27H,2-20,22,25H2,1H3;4*3-6H,1-2H2/q+1;;;;.
What are the key properties of tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium?
tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium has a molecular weight of 805.31 g/mol, XLogP of 10.82, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,6-dimethylidenecyclohexa-1,4-diene);1-docosylpyridin-1-ium is sourced from PubChem (CID 67605741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).