7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene

C18H21N2+ — CID 11142495

IUPAC7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene
SMILESCC(C)(C)[n+]1cc2c3c(c1)c1ccccc1n3CCC2
InChIInChI=1S/C18H21N2/c1-18(2,3)19-11-13-7-6-10-20-16-9-5-4-8-14(16)15(12-19)17(13)20/h4-5,8-9,11-12H,6-7,10H2,1-3H3/q+1
InChIKeyROLGVSNYSGYAOJ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.78
Rot. Bonds

About 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene

7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene (PubChem CID 11142495) has the molecular formula C18H21N2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene.

Molecular Properties

Compound Name7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene
PubChem CID11142495
Molecular FormulaC18H21N2+
Molecular Weight265.38 g/mol
Exact Mass265.17
IUPAC Name7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene
SMILESCC(C)(C)[n+]1cc2c3c(c1)c1ccccc1n3CCC2
InChIInChI=1S/C18H21N2/c1-18(2,3)19-11-13-7-6-10-20-16-9-5-4-8-14(16)15(12-19)17(13)20/h4-5,8-9,11-12H,6-7,10H2,1-3H3/q+1
InChIKeyROLGVSNYSGYAOJ-UHFFFAOYSA-N
XLogP3.78
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?
The IUPAC name of 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene (CID 11142495) is 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene.
What is the SMILES notation for 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?
The canonical SMILES for 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene is CC(C)(C)[n+]1cc2c3c(c1)c1ccccc1n3CCC2.
What is the InChIKey of 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?
The InChIKey is ROLGVSNYSGYAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2/c1-18(2,3)19-11-13-7-6-10-20-16-9-5-4-8-14(16)15(12-19)17(13)20/h4-5,8-9,11-12H,6-7,10H2,1-3H3/q+1.
What are the key properties of 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?
7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene has a molecular weight of 265.38 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-aza-7-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene is sourced from PubChem (CID 11142495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).