5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene

C22H18N4O+2 — CID 90949422

IUPAC5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene
SMILESCc1cc(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-c2n1cc[n+]2C)O3
InChIInChI=1S/C22H18N4O/c1-13-12-14(2)26-22-19-15(21-23(3)10-11-24(21)22)6-4-8-17(19)27-18-9-5-7-16(20(18)22)25(13)26/h4-12H,1-3H3/q+2
InChIKeyVNDZAELFBZFJSF-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.70
Rot. Bonds

About 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene

5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene (PubChem CID 90949422) has the molecular formula C22H18N4O+2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene.

Molecular Properties

Compound Name5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene
PubChem CID90949422
Molecular FormulaC22H18N4O+2
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene
SMILESCc1cc(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-c2n1cc[n+]2C)O3
InChIInChI=1S/C22H18N4O/c1-13-12-14(2)26-22-19-15(21-23(3)10-11-24(21)22)6-4-8-17(19)27-18-9-5-7-16(20(18)22)25(13)26/h4-12H,1-3H3/q+2
InChIKeyVNDZAELFBZFJSF-UHFFFAOYSA-N
XLogP2.70
TPSA26.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene?
The IUPAC name of 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene (CID 90949422) is 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene.
What is the SMILES notation for 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene?
The canonical SMILES for 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene is Cc1cc(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-c2n1cc[n+]2C)O3.
What is the InChIKey of 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene?
The InChIKey is VNDZAELFBZFJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-13-12-14(2)26-22-19-15(21-23(3)10-11-24(21)22)6-4-8-17(19)27-18-9-5-7-16(20(18)22)25(13)26/h4-12H,1-3H3/q+2.
What are the key properties of 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene?
5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene has a molecular weight of 354.41 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,19,21-trimethyl-12-oxa-2,18-diaza-5,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-3,5,7(24),8,10,13,15,17(23),19,21-decaene is sourced from PubChem (CID 90949422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).