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

C20H25ClN4O6 — CID 50940611

IUPAC2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
SMILESCCCCCCCCn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cccnc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25N4O2.ClHO4/c1-2-3-4-5-6-7-15-23-19(16-22-14-8-13-21-20(22)23)17-9-11-18(12-10-17)24(25)26;2-1(3,4)5/h8-14,16H,2-7,15H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXBZOVONHTCYWOS-UHFFFAOYSA-M
MW452.90 g/mol
LogP-0.20
Rot. Bonds9

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

2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate (PubChem CID 50940611) has the molecular formula C20H25ClN4O6 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
PubChem CID50940611
Molecular FormulaC20H25ClN4O6
Molecular Weight452.90 g/mol
Exact Mass452.15
IUPAC Name2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
SMILESCCCCCCCCn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cccnc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25N4O2.ClHO4/c1-2-3-4-5-6-7-15-23-19(16-22-14-8-13-21-20(22)23)17-9-11-18(12-10-17)24(25)26;2-1(3,4)5/h8-14,16H,2-7,15H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXBZOVONHTCYWOS-UHFFFAOYSA-M
XLogP-0.20
TPSA157.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
The IUPAC name of 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate (CID 50940611) is 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate.
What is the SMILES notation for 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
The canonical SMILES for 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate is CCCCCCCCn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cccnc12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
The InChIKey is XBZOVONHTCYWOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N4O2.ClHO4/c1-2-3-4-5-6-7-15-23-19(16-22-14-8-13-21-20(22)23)17-9-11-18(12-10-17)24(25)26;2-1(3,4)5/h8-14,16H,2-7,15H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate?
2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate has a molecular weight of 452.90 g/mol, XLogP of -0.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate is sourced from PubChem (CID 50940611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).