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

C24H31ClN4O6 — CID 50941163

IUPAC1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate
SMILESO=[N+]([O-])c1ccc(-c2c[n+]3cccnc3n2C2CCCCCCCCCCC2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H31N4O2.ClHO4/c29-28(30)22-15-13-20(14-16-22)23-19-26-18-10-17-25-24(26)27(23)21-11-8-6-4-2-1-3-5-7-9-12-21;2-1(3,4)5/h10,13-19,21H,1-9,11-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyYDWREONMNMEHGS-UHFFFAOYSA-M
MW506.99 g/mol
LogP1.29
Rot. Bonds3

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

1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate (PubChem CID 50941163) has the molecular formula C24H31ClN4O6 and a molecular weight of 506.99 g/mol. Its IUPAC name is 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate.

Molecular Properties

Compound Name1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate
PubChem CID50941163
Molecular FormulaC24H31ClN4O6
Molecular Weight506.99 g/mol
Exact Mass506.19
IUPAC Name1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate
SMILESO=[N+]([O-])c1ccc(-c2c[n+]3cccnc3n2C2CCCCCCCCCCC2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H31N4O2.ClHO4/c29-28(30)22-15-13-20(14-16-22)23-19-26-18-10-17-25-24(26)27(23)21-11-8-6-4-2-1-3-5-7-9-12-21;2-1(3,4)5/h10,13-19,21H,1-9,11-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyYDWREONMNMEHGS-UHFFFAOYSA-M
XLogP1.29
TPSA157.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate?
The IUPAC name of 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate (CID 50941163) is 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate.
What is the SMILES notation for 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate?
The canonical SMILES for 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate is O=[N+]([O-])c1ccc(-c2c[n+]3cccnc3n2C2CCCCCCCCCCC2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate?
The InChIKey is YDWREONMNMEHGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N4O2.ClHO4/c29-28(30)22-15-13-20(14-16-22)23-19-26-18-10-17-25-24(26)27(23)21-11-8-6-4-2-1-3-5-7-9-12-21;2-1(3,4)5/h10,13-19,21H,1-9,11-12H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate?
1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate has a molecular weight of 506.99 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate is sourced from PubChem (CID 50941163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).