2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene

C18H31N — CID 70585406

IUPAC2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene
SMILESCCC(C)(C)CCC1CC=CCCC=CCC/C=N/1
InChIInChI=1S/C18H31N/c1-4-18(2,3)15-14-17-13-11-9-7-5-6-8-10-12-16-19-17/h6,8-9,11,16-17H,4-5,7,10,12-15H2,1-3H3/b8-6?,11-9?,19-16+
InChIKeyLZBAEYCKTOLCBR-VPKGWAGBSA-N
MW261.45 g/mol
LogP5.72
Rot. Bonds4

About 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene

2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene (PubChem CID 70585406) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene
PubChem CID70585406
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene
SMILESCCC(C)(C)CCC1CC=CCCC=CCC/C=N/1
InChIInChI=1S/C18H31N/c1-4-18(2,3)15-14-17-13-11-9-7-5-6-8-10-12-16-19-17/h6,8-9,11,16-17H,4-5,7,10,12-15H2,1-3H3/b8-6?,11-9?,19-16+
InChIKeyLZBAEYCKTOLCBR-VPKGWAGBSA-N
XLogP5.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.72
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 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene (CID 70585406) is 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene is CCC(C)(C)CCC1CC=CCCC=CCC/C=N/1.
What is the InChIKey of 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene?
The InChIKey is LZBAEYCKTOLCBR-VPKGWAGBSA-N. The full InChI is InChI=1S/C18H31N/c1-4-18(2,3)15-14-17-13-11-9-7-5-6-8-10-12-16-19-17/h6,8-9,11,16-17H,4-5,7,10,12-15H2,1-3H3/b8-6?,11-9?,19-16+.
What are the key properties of 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene?
2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene has a molecular weight of 261.45 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpentyl)-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 70585406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).