13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene

C22H17N2+ — CID 162283106

IUPAC13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene
SMILESCc1cccc2c3ccc4c(c3n3c5ccccc5[n+](C)c3c12)C4
InChIInChI=1S/C22H17N2/c1-13-6-5-7-15-16-11-10-14-12-17(14)21(16)24-19-9-4-3-8-18(19)23(2)22(24)20(13)15/h3-11H,12H2,1-2H3/q+1
InChIKeyYZVMXKAUZTUQGJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.44
Rot. Bonds

About 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene

13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene (PubChem CID 162283106) has the molecular formula C22H17N2+ and a molecular weight of 309.39 g/mol. Its IUPAC name is 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene.

Molecular Properties

Compound Name13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene
PubChem CID162283106
Molecular FormulaC22H17N2+
Molecular Weight309.39 g/mol
Exact Mass309.14
IUPAC Name13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene
SMILESCc1cccc2c3ccc4c(c3n3c5ccccc5[n+](C)c3c12)C4
InChIInChI=1S/C22H17N2/c1-13-6-5-7-15-16-11-10-14-12-17(14)21(16)24-19-9-4-3-8-18(19)23(2)22(24)20(13)15/h3-11H,12H2,1-2H3/q+1
InChIKeyYZVMXKAUZTUQGJ-UHFFFAOYSA-N
XLogP4.44
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene?
The IUPAC name of 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene (CID 162283106) is 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene.
What is the SMILES notation for 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene?
The canonical SMILES for 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene is Cc1cccc2c3ccc4c(c3n3c5ccccc5[n+](C)c3c12)C4.
What is the InChIKey of 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene?
The InChIKey is YZVMXKAUZTUQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N2/c1-13-6-5-7-15-16-11-10-14-12-17(14)21(16)24-19-9-4-3-8-18(19)23(2)22(24)20(13)15/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene?
13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene has a molecular weight of 309.39 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene is sourced from PubChem (CID 162283106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).