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

C22H35N — CID 173436018

IUPAC(5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene
SMILESC1=CCC/N=C(\C2CCCC3(CCCCC3)C2)CC/C=C/CC1
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-AKOBMDJLSA-N
MW313.53 g/mol
LogP6.64
Rot. Bonds1

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

(5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene (PubChem CID 173436018) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is (5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene
PubChem CID173436018
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name(5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene
SMILESC1=CCC/N=C(\C2CCCC3(CCCCC3)C2)CC/C=C/CC1
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-AKOBMDJLSA-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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Frequently Asked Questions

What is the IUPAC name of (5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
The IUPAC name of (5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene (CID 173436018) is (5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
The canonical SMILES for (5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene is C1=CCC/N=C(\C2CCCC3(CCCCC3)C2)CC/C=C/CC1.
What is the InChIKey of (5E)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
The InChIKey is KWLJGBJIKWNFBV-AKOBMDJLSA-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)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene?
(5E)-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)-2-spiro[5.5]undecan-4-yl-1-azacyclododeca-1,5,9-triene is sourced from PubChem (CID 173436018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).