8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene

C16H15N2+ — CID 175706726

IUPAC8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene
SMILESCC1(C)c2ccccc2-[n+]2c[nH]c3cccc1c32
InChIInChI=1S/C16H14N2/c1-16(2)11-6-3-4-9-14(11)18-10-17-13-8-5-7-12(16)15(13)18/h3-10H,1-2H3/p+1
InChIKeyZVWZSLAPIHHQHK-UHFFFAOYSA-O
MW235.31 g/mol
LogP3.08
Rot. Bonds

About 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene

8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene (PubChem CID 175706726) has the molecular formula C16H15N2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene.

Molecular Properties

Compound Name8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene
PubChem CID175706726
Molecular FormulaC16H15N2+
Molecular Weight235.31 g/mol
Exact Mass235.12
IUPAC Name8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene
SMILESCC1(C)c2ccccc2-[n+]2c[nH]c3cccc1c32
InChIInChI=1S/C16H14N2/c1-16(2)11-6-3-4-9-14(11)18-10-17-13-8-5-7-12(16)15(13)18/h3-10H,1-2H3/p+1
InChIKeyZVWZSLAPIHHQHK-UHFFFAOYSA-O
XLogP3.08
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene?
The IUPAC name of 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene (CID 175706726) is 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene.
What is the SMILES notation for 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene?
The canonical SMILES for 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene is CC1(C)c2ccccc2-[n+]2c[nH]c3cccc1c32.
What is the InChIKey of 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene?
The InChIKey is ZVWZSLAPIHHQHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2/c1-16(2)11-6-3-4-9-14(11)18-10-17-13-8-5-7-12(16)15(13)18/h3-10H,1-2H3/p+1.
What are the key properties of 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene?
8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene has a molecular weight of 235.31 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene is sourced from PubChem (CID 175706726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).