1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium

C32H30N2+2 — CID 171383774

IUPAC1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium
SMILESCC[n+]1ccc(C=Cc2c3ccccc3c(C=Cc3cc[n+](CC)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H30N2/c1-3-33-21-17-25(18-22-33)13-15-31-27-9-5-7-11-29(27)32(30-12-8-6-10-28(30)31)16-14-26-19-23-34(4-2)24-20-26/h5-24H,3-4H2,1-2H3/q+2
InChIKeyMEHUKLMQIBSMNB-UHFFFAOYSA-N
MW442.61 g/mol
LogP6.95
Rot. Bonds6

About 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium

1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium (PubChem CID 171383774) has the molecular formula C32H30N2+2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium
PubChem CID171383774
Molecular FormulaC32H30N2+2
Molecular Weight442.61 g/mol
Exact Mass442.24
IUPAC Name1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium
SMILESCC[n+]1ccc(C=Cc2c3ccccc3c(C=Cc3cc[n+](CC)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H30N2/c1-3-33-21-17-25(18-22-33)13-15-31-27-9-5-7-11-29(27)32(30-12-8-6-10-28(30)31)16-14-26-19-23-34(4-2)24-20-26/h5-24H,3-4H2,1-2H3/q+2
InChIKeyMEHUKLMQIBSMNB-UHFFFAOYSA-N
XLogP6.95
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium?
The IUPAC name of 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium (CID 171383774) is 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium?
The canonical SMILES for 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium is CC[n+]1ccc(C=Cc2c3ccccc3c(C=Cc3cc[n+](CC)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium?
The InChIKey is MEHUKLMQIBSMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2/c1-3-33-21-17-25(18-22-33)13-15-31-27-9-5-7-11-29(27)32(30-12-8-6-10-28(30)31)16-14-26-19-23-34(4-2)24-20-26/h5-24H,3-4H2,1-2H3/q+2.
What are the key properties of 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium?
1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium has a molecular weight of 442.61 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium is sourced from PubChem (CID 171383774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).