1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide

C31H36IN3 — CID 6433387

IUPAC1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)cccc1/C=C/c1ccc(N2CCCC2)cc1.[I-]
InChIInChI=1S/C31H36N3.HI/c1-2-34-30(20-14-26-10-16-28(17-11-26)32-22-3-4-23-32)8-7-9-31(34)21-15-27-12-18-29(19-13-27)33-24-5-6-25-33;/h7-21H,2-6,22-25H2,1H3;1H/q+1;/p-1
InChIKeyBYIRBDUHSVOFLU-UHFFFAOYSA-M
MW577.55 g/mol
LogP3.54
Rot. Bonds7

About 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide

1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide (PubChem CID 6433387) has the molecular formula C31H36IN3 and a molecular weight of 577.55 g/mol. Its IUPAC name is 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
PubChem CID6433387
Molecular FormulaC31H36IN3
Molecular Weight577.55 g/mol
Exact Mass577.20
IUPAC Name1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)cccc1/C=C/c1ccc(N2CCCC2)cc1.[I-]
InChIInChI=1S/C31H36N3.HI/c1-2-34-30(20-14-26-10-16-28(17-11-26)32-22-3-4-23-32)8-7-9-31(34)21-15-27-12-18-29(19-13-27)33-24-5-6-25-33;/h7-21H,2-6,22-25H2,1H3;1H/q+1;/p-1
InChIKeyBYIRBDUHSVOFLU-UHFFFAOYSA-M
XLogP3.54
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide (CID 6433387) is 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide is CC[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)cccc1/C=C/c1ccc(N2CCCC2)cc1.[I-].
What is the InChIKey of 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
The InChIKey is BYIRBDUHSVOFLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36N3.HI/c1-2-34-30(20-14-26-10-16-28(17-11-26)32-22-3-4-23-32)8-7-9-31(34)21-15-27-12-18-29(19-13-27)33-24-5-6-25-33;/h7-21H,2-6,22-25H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide has a molecular weight of 577.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 6433387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).