4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate

C28H35ClN2O7 — CID 16682554

IUPAC4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate
SMILESCCOc1ccc(-c2cc(C)[n+](CCN3CCOCC3)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H35N2O3.ClHO4/c1-4-32-26-10-6-23(7-11-26)25-20-22(3)30(15-14-29-16-18-31-19-17-29)28(21-25)24-8-12-27(13-9-24)33-5-2;2-1(3,4)5/h6-13,20-21H,4-5,14-19H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyURIHEVKCBIAART-UHFFFAOYSA-M
MW547.05 g/mol
LogP-0.01
Rot. Bonds9

About 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate

4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate (PubChem CID 16682554) has the molecular formula C28H35ClN2O7 and a molecular weight of 547.05 g/mol. Its IUPAC name is 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate.

Molecular Properties

Compound Name4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate
PubChem CID16682554
Molecular FormulaC28H35ClN2O7
Molecular Weight547.05 g/mol
Exact Mass546.21
IUPAC Name4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate
SMILESCCOc1ccc(-c2cc(C)[n+](CCN3CCOCC3)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H35N2O3.ClHO4/c1-4-32-26-10-6-23(7-11-26)25-20-22(3)30(15-14-29-16-18-31-19-17-29)28(21-25)24-8-12-27(13-9-24)33-5-2;2-1(3,4)5/h6-13,20-21H,4-5,14-19H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyURIHEVKCBIAART-UHFFFAOYSA-M
XLogP-0.01
TPSA127.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate?
The IUPAC name of 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate (CID 16682554) is 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate.
What is the SMILES notation for 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate?
The canonical SMILES for 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate is CCOc1ccc(-c2cc(C)[n+](CCN3CCOCC3)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate?
The InChIKey is URIHEVKCBIAART-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35N2O3.ClHO4/c1-4-32-26-10-6-23(7-11-26)25-20-22(3)30(15-14-29-16-18-31-19-17-29)28(21-25)24-8-12-27(13-9-24)33-5-2;2-1(3,4)5/h6-13,20-21H,4-5,14-19H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate?
4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate has a molecular weight of 547.05 g/mol, XLogP of -0.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methylpyridin-1-ium-1-yl]ethyl]morpholine perchlorate is sourced from PubChem (CID 16682554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).