16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene

C27H22NO4+ — CID 90794980

IUPAC16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene
SMILESC[n+]1cc2c3c(c(Cc4ccccc4)cc2c2c1-c1cc4c(cc1CC2)OCO4)OCO3
InChIInChI=1S/C27H22NO4/c1-28-13-22-21(10-18(26-27(22)32-15-31-26)9-16-5-3-2-4-6-16)19-8-7-17-11-23-24(30-14-29-23)12-20(17)25(19)28/h2-6,10-13H,7-9,14-15H2,1H3/q+1
InChIKeyDBCFBPLSLPYGDR-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.48
Rot. Bonds2

About 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene

16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene (PubChem CID 90794980) has the molecular formula C27H22NO4+ and a molecular weight of 424.48 g/mol. Its IUPAC name is 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene.

Molecular Properties

Compound Name16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene
PubChem CID90794980
Molecular FormulaC27H22NO4+
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC Name16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene
SMILESC[n+]1cc2c3c(c(Cc4ccccc4)cc2c2c1-c1cc4c(cc1CC2)OCO4)OCO3
InChIInChI=1S/C27H22NO4/c1-28-13-22-21(10-18(26-27(22)32-15-31-26)9-16-5-3-2-4-6-16)19-8-7-17-11-23-24(30-14-29-23)12-20(17)25(19)28/h2-6,10-13H,7-9,14-15H2,1H3/q+1
InChIKeyDBCFBPLSLPYGDR-UHFFFAOYSA-N
XLogP4.48
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene?
The IUPAC name of 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene (CID 90794980) is 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene.
What is the SMILES notation for 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene?
The canonical SMILES for 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene is C[n+]1cc2c3c(c(Cc4ccccc4)cc2c2c1-c1cc4c(cc1CC2)OCO4)OCO3.
What is the InChIKey of 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene?
The InChIKey is DBCFBPLSLPYGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO4/c1-28-13-22-21(10-18(26-27(22)32-15-31-26)9-16-5-3-2-4-6-16)19-8-7-17-11-23-24(30-14-29-23)12-20(17)25(19)28/h2-6,10-13H,7-9,14-15H2,1H3/q+1.
What are the key properties of 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene?
16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene has a molecular weight of 424.48 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene is sourced from PubChem (CID 90794980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).