2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate

C21H28ClN3O5 — CID 50940715

IUPAC2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
SMILESCCCCCCCCn1c(-c2ccc(OC)cc2)c[n+]2cccnc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H28N3O.ClHO4/c1-3-4-5-6-7-8-16-24-20(17-23-15-9-14-22-21(23)24)18-10-12-19(25-2)13-11-18;2-1(3,4)5/h9-15,17H,3-8,16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyISDTZJPPOZCEJL-UHFFFAOYSA-M
MW437.92 g/mol
LogP-0.10
Rot. Bonds9

About 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate

2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate (PubChem CID 50940715) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
PubChem CID50940715
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
SMILESCCCCCCCCn1c(-c2ccc(OC)cc2)c[n+]2cccnc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H28N3O.ClHO4/c1-3-4-5-6-7-8-16-24-20(17-23-15-9-14-22-21(23)24)18-10-12-19(25-2)13-11-18;2-1(3,4)5/h9-15,17H,3-8,16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyISDTZJPPOZCEJL-UHFFFAOYSA-M
XLogP-0.10
TPSA123.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
The IUPAC name of 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate (CID 50940715) is 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
The canonical SMILES for 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate is CCCCCCCCn1c(-c2ccc(OC)cc2)c[n+]2cccnc12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
The InChIKey is ISDTZJPPOZCEJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N3O.ClHO4/c1-3-4-5-6-7-8-16-24-20(17-23-15-9-14-22-21(23)24)18-10-12-19(25-2)13-11-18;2-1(3,4)5/h9-15,17H,3-8,16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate has a molecular weight of 437.92 g/mol, XLogP of -0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate is sourced from PubChem (CID 50940715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).