21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene

C23H26N+ — CID 157089000

IUPAC21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene
SMILESCC1(C)C2Cc3cc4[n+](cc3C1C2)Cc1cc2c(cc1-4)CCCC2
InChIInChI=1S/C23H26N/c1-23(2)18-8-16-10-22-19-9-15-6-4-3-5-14(15)7-17(19)12-24(22)13-20(16)21(23)11-18/h7,9-10,13,18,21H,3-6,8,11-12H2,1-2H3/q+1
InChIKeyQHSXBEDIRAQKTQ-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.57
Rot. Bonds

About 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene

21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene (PubChem CID 157089000) has the molecular formula C23H26N+ and a molecular weight of 316.47 g/mol. Its IUPAC name is 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene.

Molecular Properties

Compound Name21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene
PubChem CID157089000
Molecular FormulaC23H26N+
Molecular Weight316.47 g/mol
Exact Mass316.21
IUPAC Name21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene
SMILESCC1(C)C2Cc3cc4[n+](cc3C1C2)Cc1cc2c(cc1-4)CCCC2
InChIInChI=1S/C23H26N/c1-23(2)18-8-16-10-22-19-9-15-6-4-3-5-14(15)7-17(19)12-24(22)13-20(16)21(23)11-18/h7,9-10,13,18,21H,3-6,8,11-12H2,1-2H3/q+1
InChIKeyQHSXBEDIRAQKTQ-UHFFFAOYSA-N
XLogP4.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.57
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 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene?
The IUPAC name of 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene (CID 157089000) is 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene.
What is the SMILES notation for 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene?
The canonical SMILES for 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene is CC1(C)C2Cc3cc4[n+](cc3C1C2)Cc1cc2c(cc1-4)CCCC2.
What is the InChIKey of 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene?
The InChIKey is QHSXBEDIRAQKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N/c1-23(2)18-8-16-10-22-19-9-15-6-4-3-5-14(15)7-17(19)12-24(22)13-20(16)21(23)11-18/h7,9-10,13,18,21H,3-6,8,11-12H2,1-2H3/q+1.
What are the key properties of 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene?
21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene has a molecular weight of 316.47 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene is sourced from PubChem (CID 157089000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).