(4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide

C17H22N2 — CID 87740940

IUPAC(4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide
SMILES[N-]=[N+]1C2CCC3(CC2)CCC1(Cc1ccccc1)C3
InChIInChI=1S/C17H22N2/c18-19-15-6-8-16(9-7-15)10-11-17(19,13-16)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyOBGVMZRYMNDRML-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.13
Rot. Bonds2

About (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide

(4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide (PubChem CID 87740940) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide.

Molecular Properties

Compound Name(4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide
PubChem CID87740940
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide
SMILES[N-]=[N+]1C2CCC3(CC2)CCC1(Cc1ccccc1)C3
InChIInChI=1S/C17H22N2/c18-19-15-6-8-16(9-7-15)10-11-17(19,13-16)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyOBGVMZRYMNDRML-UHFFFAOYSA-N
XLogP4.13
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91006750
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CID 66026239
CID 59886573
CID 59886573
N-benzylspiro[2.5]octan-7-amine
CID 67386163
1-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 68945674
1-benzyl-2-[(dimethylamino)methyl]-5,5-dimethylcyclohexan-1-ol
CID 13247476
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
(2-benzyl-1-tert-butylcyclopentyl)methylbenzene
CID 173322340
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
3-benzyl-N,3-dimethylcyclopentan-1-amine
CID 116538980
(2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium
CID 166504829

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide?
The IUPAC name of (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide (CID 87740940) is (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide.
What is the SMILES notation for (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide?
The canonical SMILES for (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide is [N-]=[N+]1C2CCC3(CC2)CCC1(Cc1ccccc1)C3.
What is the InChIKey of (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide?
The InChIKey is OBGVMZRYMNDRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c18-19-15-6-8-16(9-7-15)10-11-17(19,13-16)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2.
What are the key properties of (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide?
(4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide has a molecular weight of 254.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide is sourced from PubChem (CID 87740940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).