4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

C23H22N+ — CID 161249162

IUPAC4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1C)-c1c(ccc3c1-c1c(ccc(C)[n+]1C)C3)C2
InChIInChI=1S/C23H22N/c1-13-5-7-16-11-17-9-10-18-12-19-8-6-14(2)24(4)23(19)22(18)21(17)20(16)15(13)3/h5-10H,11-12H2,1-4H3/q+1
InChIKeySSBZMXOTTQFLEO-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.58
Rot. Bonds

About 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (PubChem CID 161249162) has the molecular formula C23H22N+ and a molecular weight of 312.44 g/mol. Its IUPAC name is 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
PubChem CID161249162
Molecular FormulaC23H22N+
Molecular Weight312.44 g/mol
Exact Mass312.17
IUPAC Name4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1C)-c1c(ccc3c1-c1c(ccc(C)[n+]1C)C3)C2
InChIInChI=1S/C23H22N/c1-13-5-7-16-11-17-9-10-18-12-19-8-6-14(2)24(4)23(19)22(18)21(17)20(16)15(13)3/h5-10H,11-12H2,1-4H3/q+1
InChIKeySSBZMXOTTQFLEO-UHFFFAOYSA-N
XLogP4.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The IUPAC name of 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (CID 161249162) is 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.
What is the SMILES notation for 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The canonical SMILES for 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is Cc1ccc2c(c1C)-c1c(ccc3c1-c1c(ccc(C)[n+]1C)C3)C2.
What is the InChIKey of 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The InChIKey is SSBZMXOTTQFLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N/c1-13-5-7-16-11-17-9-10-18-12-19-8-6-14(2)24(4)23(19)22(18)21(17)20(16)15(13)3/h5-10H,11-12H2,1-4H3/q+1.
What are the key properties of 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene has a molecular weight of 312.44 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,18,19-tetramethyl-4-azoniapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is sourced from PubChem (CID 161249162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).