6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

C18H26N+ — CID 122605915

IUPAC6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESCC(C)=c1cc2c3c(c1C(C)C)CCC[N+]=3CCC2
InChIInChI=1S/C18H26N/c1-12(2)16-11-14-7-5-9-19-10-6-8-15(18(14)19)17(16)13(3)4/h11,13H,5-10H2,1-4H3/q+1
InChIKeyMVMZEPVGGINZFA-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.38
Rot. Bonds1

About 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (PubChem CID 122605915) has the molecular formula C18H26N+ and a molecular weight of 256.41 g/mol. Its IUPAC name is 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.

Molecular Properties

Compound Name6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
PubChem CID122605915
Molecular FormulaC18H26N+
Molecular Weight256.41 g/mol
Exact Mass256.21
IUPAC Name6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESCC(C)=c1cc2c3c(c1C(C)C)CCC[N+]=3CCC2
InChIInChI=1S/C18H26N/c1-12(2)16-11-14-7-5-9-19-10-6-8-15(18(14)19)17(16)13(3)4/h11,13H,5-10H2,1-4H3/q+1
InChIKeyMVMZEPVGGINZFA-UHFFFAOYSA-N
XLogP2.38
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The IUPAC name of 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (CID 122605915) is 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.
What is the SMILES notation for 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The canonical SMILES for 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is CC(C)=c1cc2c3c(c1C(C)C)CCC[N+]=3CCC2.
What is the InChIKey of 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The InChIKey is MVMZEPVGGINZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N/c1-12(2)16-11-14-7-5-9-19-10-6-8-15(18(14)19)17(16)13(3)4/h11,13H,5-10H2,1-4H3/q+1.
What are the key properties of 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene has a molecular weight of 256.41 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is sourced from PubChem (CID 122605915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).