(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

C26H31N4O3+ — CID 56678700

IUPAC(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H31N4O3/c1-2-3-4-5-6-7-19-29-25-27-17-8-18-28(25)20-26(29,31)23-13-9-21(10-14-23)22-11-15-24(16-12-22)30(32)33/h8-18,31H,2-7,19-20H2,1H3/q+1/t26-/m1/s1
InChIKeySHEVHDAEQQGJSN-AREMUKBSSA-N
MW447.56 g/mol
LogP4.97
Rot. Bonds10

About (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 56678700) has the molecular formula C26H31N4O3+ and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID56678700
Molecular FormulaC26H31N4O3+
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H31N4O3/c1-2-3-4-5-6-7-19-29-25-27-17-8-18-28(25)20-26(29,31)23-13-9-21(10-14-23)22-11-15-24(16-12-22)30(32)33/h8-18,31H,2-7,19-20H2,1H3/q+1/t26-/m1/s1
InChIKeySHEVHDAEQQGJSN-AREMUKBSSA-N
XLogP4.97
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 56678700) is (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is SHEVHDAEQQGJSN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N4O3/c1-2-3-4-5-6-7-19-29-25-27-17-8-18-28(25)20-26(29,31)23-13-9-21(10-14-23)22-11-15-24(16-12-22)30(32)33/h8-18,31H,2-7,19-20H2,1H3/q+1/t26-/m1/s1.
What are the key properties of (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 447.56 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 56678700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).