[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea

C21H25N4O+ — CID 50944144

IUPAC[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea
SMILESNC(=O)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1
InChIInChI=1S/C21H24N4O/c22-21(26)25-24-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)23-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-19,23H,7,12-13H2,(H3,22,25,26)/p+1/t16-,17-,18-,19-/m1/s1
InChIKeyBNJXNKFPPJGIBR-NCXUSEDFSA-O
MW349.46 g/mol
LogP2.49
Rot. Bonds3

About [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea

[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea (PubChem CID 50944144) has the molecular formula C21H25N4O+ and a molecular weight of 349.46 g/mol. Its IUPAC name is [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea.

Molecular Properties

Compound Name[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea
PubChem CID50944144
Molecular FormulaC21H25N4O+
Molecular Weight349.46 g/mol
Exact Mass349.20
IUPAC Name[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea
SMILESNC(=O)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1
InChIInChI=1S/C21H24N4O/c22-21(26)25-24-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)23-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-19,23H,7,12-13H2,(H3,22,25,26)/p+1/t16-,17-,18-,19-/m1/s1
InChIKeyBNJXNKFPPJGIBR-NCXUSEDFSA-O
XLogP2.49
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea?
The IUPAC name of [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea (CID 50944144) is [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea.
What is the SMILES notation for [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea?
The canonical SMILES for [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea is NC(=O)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1.
What is the InChIKey of [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea?
The InChIKey is BNJXNKFPPJGIBR-NCXUSEDFSA-O. The full InChI is InChI=1S/C21H24N4O/c22-21(26)25-24-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)23-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-19,23H,7,12-13H2,(H3,22,25,26)/p+1/t16-,17-,18-,19-/m1/s1.
What are the key properties of [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea?
[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea has a molecular weight of 349.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea is sourced from PubChem (CID 50944144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).