2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene

C21H15N2O+ — CID 170685236

IUPAC2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene
SMILESCc1ccc2occ3c2c1c1c2c(ccn32)c2ccccc2[n+]1C
InChIInChI=1S/C21H15N2O/c1-12-7-8-17-19-16(11-24-17)23-10-9-14-13-5-3-4-6-15(13)22(2)21(18(12)19)20(14)23/h3-11H,1-2H3/q+1
InChIKeyOOXYPDOKBJUUPL-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.72
Rot. Bonds

About 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene

2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene (PubChem CID 170685236) has the molecular formula C21H15N2O+ and a molecular weight of 311.36 g/mol. Its IUPAC name is 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene.

Molecular Properties

Compound Name2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene
PubChem CID170685236
Molecular FormulaC21H15N2O+
Molecular Weight311.36 g/mol
Exact Mass311.12
IUPAC Name2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene
SMILESCc1ccc2occ3c2c1c1c2c(ccn32)c2ccccc2[n+]1C
InChIInChI=1S/C21H15N2O/c1-12-7-8-17-19-16(11-24-17)23-10-9-14-13-5-3-4-6-15(13)22(2)21(18(12)19)20(14)23/h3-11H,1-2H3/q+1
InChIKeyOOXYPDOKBJUUPL-UHFFFAOYSA-N
XLogP4.72
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene?
The IUPAC name of 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene (CID 170685236) is 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene.
What is the SMILES notation for 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene?
The canonical SMILES for 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene is Cc1ccc2occ3c2c1c1c2c(ccn32)c2ccccc2[n+]1C.
What is the InChIKey of 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene?
The InChIKey is OOXYPDOKBJUUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2O/c1-12-7-8-17-19-16(11-24-17)23-10-9-14-13-5-3-4-6-15(13)22(2)21(18(12)19)20(14)23/h3-11H,1-2H3/q+1.
What are the key properties of 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene?
2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene has a molecular weight of 311.36 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene is sourced from PubChem (CID 170685236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).