1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene

C20H22N+ — CID 163477512

IUPAC1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
SMILESCC12[NH2+]C(CC3CC3(C)c3ccccc31)c1ccccc12
InChIInChI=1S/C20H21N/c1-19-12-13(19)11-18-14-7-3-4-8-15(14)20(2,21-18)17-10-6-5-9-16(17)19/h3-10,13,18,21H,11-12H2,1-2H3/p+1
InChIKeyCBSGDCLMUPWKMM-UHFFFAOYSA-O
MW276.40 g/mol
LogP3.25
Rot. Bonds

About 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene

1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene (PubChem CID 163477512) has the molecular formula C20H22N+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene.

Molecular Properties

Compound Name1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
PubChem CID163477512
Molecular FormulaC20H22N+
Molecular Weight276.40 g/mol
Exact Mass276.17
IUPAC Name1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
SMILESCC12[NH2+]C(CC3CC3(C)c3ccccc31)c1ccccc12
InChIInChI=1S/C20H21N/c1-19-12-13(19)11-18-14-7-3-4-8-15(14)20(2,21-18)17-10-6-5-9-16(17)19/h3-10,13,18,21H,11-12H2,1-2H3/p+1
InChIKeyCBSGDCLMUPWKMM-UHFFFAOYSA-O
XLogP3.25
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
The IUPAC name of 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene (CID 163477512) is 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene.
What is the SMILES notation for 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
The canonical SMILES for 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene is CC12[NH2+]C(CC3CC3(C)c3ccccc31)c1ccccc12.
What is the InChIKey of 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
The InChIKey is CBSGDCLMUPWKMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N/c1-19-12-13(19)11-18-14-7-3-4-8-15(14)20(2,21-18)17-10-6-5-9-16(17)19/h3-10,13,18,21H,11-12H2,1-2H3/p+1.
What are the key properties of 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene has a molecular weight of 276.40 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-19-azoniapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene is sourced from PubChem (CID 163477512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).