11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene

C16H27N — CID 557512

IUPAC11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene
SMILESCC(C)C1CC=CCCC=CCC(C)(C)/C=N\1
InChIInChI=1S/C16H27N/c1-14(2)15-11-9-7-5-6-8-10-12-16(3,4)13-17-15/h7-10,13-15H,5-6,11-12H2,1-4H3/b9-7?,10-8?,17-13-
InChIKeyBUAVBORLHRCLMY-XMQMPUBBSA-N
MW233.40 g/mol
LogP4.79
Rot. Bonds1

About 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene

11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene (PubChem CID 557512) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene
PubChem CID557512
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene
SMILESCC(C)C1CC=CCCC=CCC(C)(C)/C=N\1
InChIInChI=1S/C16H27N/c1-14(2)15-11-9-7-5-6-8-10-12-16(3,4)13-17-15/h7-10,13-15H,5-6,11-12H2,1-4H3/b9-7?,10-8?,17-13-
InChIKeyBUAVBORLHRCLMY-XMQMPUBBSA-N
XLogP4.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.79
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 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene (CID 557512) is 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene is CC(C)C1CC=CCCC=CCC(C)(C)/C=N\1.
What is the InChIKey of 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene?
The InChIKey is BUAVBORLHRCLMY-XMQMPUBBSA-N. The full InChI is InChI=1S/C16H27N/c1-14(2)15-11-9-7-5-6-8-10-12-16(3,4)13-17-15/h7-10,13-15H,5-6,11-12H2,1-4H3/b9-7?,10-8?,17-13-.
What are the key properties of 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene?
11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene has a molecular weight of 233.40 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 557512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).