1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium

C24H24N+ — CID 155908650

IUPAC1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2cc3ccc2CCc2ccc(cc2)CC3)cc1
InChIInChI=1S/C24H24N/c1-25-16-14-21(15-17-25)9-13-24-18-22-7-6-19-2-4-20(5-3-19)8-11-23(24)12-10-22/h2-5,9-10,12-18H,6-8,11H2,1H3/q+1/b13-9+
InChIKeyCLJDCMSNXAXWQY-UKTHLTGXSA-N
MW326.46 g/mol
LogP4.57
Rot. Bonds2

About 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium

1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium (PubChem CID 155908650) has the molecular formula C24H24N+ and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium
PubChem CID155908650
Molecular FormulaC24H24N+
Molecular Weight326.46 g/mol
Exact Mass326.19
IUPAC Name1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2cc3ccc2CCc2ccc(cc2)CC3)cc1
InChIInChI=1S/C24H24N/c1-25-16-14-21(15-17-25)9-13-24-18-22-7-6-19-2-4-20(5-3-19)8-11-23(24)12-10-22/h2-5,9-10,12-18H,6-8,11H2,1H3/q+1/b13-9+
InChIKeyCLJDCMSNXAXWQY-UKTHLTGXSA-N
XLogP4.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium (CID 155908650) is 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium is C[n+]1ccc(/C=C/c2cc3ccc2CCc2ccc(cc2)CC3)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium?
The InChIKey is CLJDCMSNXAXWQY-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H24N/c1-25-16-14-21(15-17-25)9-13-24-18-22-7-6-19-2-4-20(5-3-19)8-11-23(24)12-10-22/h2-5,9-10,12-18H,6-8,11H2,1H3/q+1/b13-9+.
What are the key properties of 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium?
1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium has a molecular weight of 326.46 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 155908650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).