23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene

C23H18NO+ — CID 58049936

IUPAC23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene
SMILESCC1(C)c2ccc[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3
InChIInChI=1S/C23H18NO/c1-23(2)18-8-5-9-24-13-25-19-12-16-10-14-6-3-4-7-15(14)11-17(16)21(23)20(19)22(18)24/h3-12H,13H2,1-2H3/q+1
InChIKeyBKINDVWSJXULSA-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.94
Rot. Bonds

About 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene

23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene (PubChem CID 58049936) has the molecular formula C23H18NO+ and a molecular weight of 324.40 g/mol. Its IUPAC name is 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene.

Molecular Properties

Compound Name23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene
PubChem CID58049936
Molecular FormulaC23H18NO+
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Name23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene
SMILESCC1(C)c2ccc[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3
InChIInChI=1S/C23H18NO/c1-23(2)18-8-5-9-24-13-25-19-12-16-10-14-6-3-4-7-15(14)11-17(16)21(23)20(19)22(18)24/h3-12H,13H2,1-2H3/q+1
InChIKeyBKINDVWSJXULSA-UHFFFAOYSA-N
XLogP4.94
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene?
The IUPAC name of 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene (CID 58049936) is 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene.
What is the SMILES notation for 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene?
The canonical SMILES for 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene is CC1(C)c2ccc[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.
What is the InChIKey of 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene?
The InChIKey is BKINDVWSJXULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NO/c1-23(2)18-8-5-9-24-13-25-19-12-16-10-14-6-3-4-7-15(14)11-17(16)21(23)20(19)22(18)24/h3-12H,13H2,1-2H3/q+1.
What are the key properties of 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene?
23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene has a molecular weight of 324.40 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene is sourced from PubChem (CID 58049936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).