1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate

C25H34ClNO10 — CID 155803592

IUPAC1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate
SMILESCC[n+]1ccc(/C=C/C2COCCOCCOCCOCCOc3ccccc3O2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H34NO6.ClHO4/c1-2-26-11-9-22(10-12-26)7-8-23-21-30-18-17-28-14-13-27-15-16-29-19-20-31-24-5-3-4-6-25(24)32-23;2-1(3,4)5/h3-12,23H,2,13-21H2,1H3;(H,2,3,4,5)/q+1;/p-1/b8-7+;
InChIKeyBRWDJGHOTWPWAO-USRGLUTNSA-M
MW544.00 g/mol
LogP-1.84
Rot. Bonds3

About 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate

1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate (PubChem CID 155803592) has the molecular formula C25H34ClNO10 and a molecular weight of 544.00 g/mol. Its IUPAC name is 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate
PubChem CID155803592
Molecular FormulaC25H34ClNO10
Molecular Weight544.00 g/mol
Exact Mass543.19
IUPAC Name1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate
SMILESCC[n+]1ccc(/C=C/C2COCCOCCOCCOCCOc3ccccc3O2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H34NO6.ClHO4/c1-2-26-11-9-22(10-12-26)7-8-23-21-30-18-17-28-14-13-27-15-16-29-19-20-31-24-5-3-4-6-25(24)32-23;2-1(3,4)5/h3-12,23H,2,13-21H2,1H3;(H,2,3,4,5)/q+1;/p-1/b8-7+;
InChIKeyBRWDJGHOTWPWAO-USRGLUTNSA-M
XLogP-1.84
TPSA151.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate?
The IUPAC name of 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate (CID 155803592) is 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate.
What is the SMILES notation for 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate?
The canonical SMILES for 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate is CC[n+]1ccc(/C=C/C2COCCOCCOCCOCCOc3ccccc3O2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate?
The InChIKey is BRWDJGHOTWPWAO-USRGLUTNSA-M. The full InChI is InChI=1S/C25H34NO6.ClHO4/c1-2-26-11-9-22(10-12-26)7-8-23-21-30-18-17-28-14-13-27-15-16-29-19-20-31-24-5-3-4-6-25(24)32-23;2-1(3,4)5/h3-12,23H,2,13-21H2,1H3;(H,2,3,4,5)/q+1;/p-1/b8-7+;.
What are the key properties of 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate?
1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate has a molecular weight of 544.00 g/mol, XLogP of -1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-3-yl)ethenyl]pyridin-1-ium perchlorate is sourced from PubChem (CID 155803592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).