5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene

C17H31N — CID 123795463

IUPAC5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene
SMILESCC1C=C/C=N\CCCCCCC(C)(C)CCC1
InChIInChI=1S/C17H31N/c1-16-10-8-13-17(2,3)12-6-4-5-7-14-18-15-9-11-16/h9,11,15-16H,4-8,10,12-14H2,1-3H3/b11-9?,18-15-
InChIKeyZVFQHPVATLLIPV-KIXYFYELSA-N
MW249.44 g/mol
LogP5.41
Rot. Bonds

About 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene

5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene (PubChem CID 123795463) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene.

Molecular Properties

Compound Name5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene
PubChem CID123795463
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene
SMILESCC1C=C/C=N\CCCCCCC(C)(C)CCC1
InChIInChI=1S/C17H31N/c1-16-10-8-13-17(2,3)12-6-4-5-7-14-18-15-9-11-16/h9,11,15-16H,4-8,10,12-14H2,1-3H3/b11-9?,18-15-
InChIKeyZVFQHPVATLLIPV-KIXYFYELSA-N
XLogP5.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Retinyl-BA
CID 6443214
(2E,4E,6E,8E)-N-butyl-3-tert-butyl-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 14078328
(2Z,4E)-3-methyl-N-propyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dien-1-imine
CID 101718035
(2E,4Z,6Z,8E)-4-fluoro-3,7-dimethyl-N-pentyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 177486594
(2E,4E,6Z,8E)-8-fluoro-3,7-dimethyl-N-pentyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 177501289
(2E,4Z,6E,8E)-8-fluoro-3,7-dimethyl-N-pentyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 177555056
(2E,4E,6Z,8E)-4-fluoro-3,7-dimethyl-N-pentyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 177567958
(4Z,8Z)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 20436107
(4Z,8Z)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
CID 20436140
(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 20839126
(2E,4E,6E,8E)-3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 21722405
(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 22811540

Frequently Asked Questions

What is the IUPAC name of 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene?
The IUPAC name of 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene (CID 123795463) is 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene.
What is the SMILES notation for 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene?
The canonical SMILES for 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene is CC1C=C/C=N\CCCCCCC(C)(C)CCC1.
What is the InChIKey of 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene?
The InChIKey is ZVFQHPVATLLIPV-KIXYFYELSA-N. The full InChI is InChI=1S/C17H31N/c1-16-10-8-13-17(2,3)12-6-4-5-7-14-18-15-9-11-16/h9,11,15-16H,4-8,10,12-14H2,1-3H3/b11-9?,18-15-.
What are the key properties of 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene?
5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene has a molecular weight of 249.44 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,9-trimethyl-1-azacyclopentadeca-1,3-diene is sourced from PubChem (CID 123795463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).