[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C27H29BrN2O3 — CID 87635881

IUPAC[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESO=[N+]([O-])c1ccc(C[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C27H29N2O3.BrH/c30-27(23-7-3-1-4-8-23,24-9-5-2-6-10-24)26-15-18-29(19-16-26,20-17-26)21-22-11-13-25(14-12-22)28(31)32;/h1-14,30H,15-21H2;1H/q+1;/p-1
InChIKeyDNCRFOHLIAKNAF-UHFFFAOYSA-M
MW509.44 g/mol
LogP2.04
Rot. Bonds6

About [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 87635881) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID87635881
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESO=[N+]([O-])c1ccc(C[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C27H29N2O3.BrH/c30-27(23-7-3-1-4-8-23,24-9-5-2-6-10-24)26-15-18-29(19-16-26,20-17-26)21-22-11-13-25(14-12-22)28(31)32;/h1-14,30H,15-21H2;1H/q+1;/p-1
InChIKeyDNCRFOHLIAKNAF-UHFFFAOYSA-M
XLogP2.04
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 87635881) is [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is O=[N+]([O-])c1ccc(C[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-].
What is the InChIKey of [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is DNCRFOHLIAKNAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N2O3.BrH/c30-27(23-7-3-1-4-8-23,24-9-5-2-6-10-24)26-15-18-29(19-16-26,20-17-26)21-22-11-13-25(14-12-22)28(31)32;/h1-14,30H,15-21H2;1H/q+1;/p-1.
What are the key properties of [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 509.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 87635881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).