(5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene

C22H35N — CID 22816623

IUPAC(5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene
SMILESC1=C/CC/N=C(\C2CCCC3(CCCCC3)C2)CC/C=C/CC/1
InChIInChI=1S/C22H35N/c1-2-4-6-11-18-23-21(14-8-5-3-1)20-13-12-17-22(19-20)15-9-7-10-16-22/h3-6,20H,1-2,7-19H2/b5-3+,6-4+,23-21-
InChIKeyKWLJGBJIKWNFBV-SQGATDRVSA-N
MW313.53 g/mol
LogP6.64
Rot. Bonds1

About (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene

(5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene (PubChem CID 22816623) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene
PubChem CID22816623
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name(5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene
SMILESC1=C/CC/N=C(\C2CCCC3(CCCCC3)C2)CC/C=C/CC/1
InChIInChI=1S/C22H35N/c1-2-4-6-11-18-23-21(14-8-5-3-1)20-13-12-17-22(19-20)15-9-7-10-16-22/h3-6,20H,1-2,7-19H2/b5-3+,6-4+,23-21-
InChIKeyKWLJGBJIKWNFBV-SQGATDRVSA-N
XLogP6.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene
CID 22816624
9-Cyclohexyl-8-azaspiro[5.11]heptadeca-7,11,15-triene
CID 53636011
N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine
CID 123401859
1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine
CID 123919875
1-[(1S)-4-(4,4-dimethylcyclohexyl)cyclohex-2-en-1-yl]-N-ethylethanimine
CID 137475016
2-(3-Hexyl-2,3-dimethylcyclohexyl)-6-methyl-2,3-dihydropyridine
CID 138498225
(11Z,15E)-9-cyclohexyl-8-azaspiro[5.11]heptadeca-7,11,15-triene
CID 140333807
2,6,6-trimethyl-N-[(E)-pent-3-enyl]bicyclo[3.1.1]heptan-3-imine
CID 144702819
(11E,15Z)-9-cyclohexyl-8-azaspiro[5.11]heptadeca-7,11,15-triene
CID 145801853
(15E)-9-cyclohexyl-8-azaspiro[5.11]heptadeca-7,11,15-triene
CID 173424185
(5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene
CID 173436018
(6R,8R,11R)-1-butyl-8,11-dimethyl-2-azaspiro[5.5]undeca-1,9-diene
CID 101952118

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
The IUPAC name of (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene (CID 22816623) is (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
The canonical SMILES for (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene is C1=C/CC/N=C(\C2CCCC3(CCCCC3)C2)CC/C=C/CC/1.
What is the InChIKey of (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
The InChIKey is KWLJGBJIKWNFBV-SQGATDRVSA-N. The full InChI is InChI=1S/C22H35N/c1-2-4-6-11-18-23-21(14-8-5-3-1)20-13-12-17-22(19-20)15-9-7-10-16-22/h3-6,20H,1-2,7-19H2/b5-3+,6-4+,23-21-.
What are the key properties of (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
(5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene has a molecular weight of 313.53 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene is sourced from PubChem (CID 22816623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).