11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene

C108H80N4O16+4 — CID 158621513

IUPAC11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene
SMILESC[n+]1cc2c3c(c(Cc4ccccc4)cc2c2ccc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(cc(Cc4ccccc4)c2c2ccc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(ccc2c2c(Cc4ccccc4)cc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(ccc2c2cc(Cc4ccccc4)c4cc5c(cc4c21)OCO5)OCO3
InChIInChI=1S/4C27H20NO4/c1-28-13-21-19(7-8-22-27(21)32-15-29-22)25-18(9-16-5-3-2-4-6-16)10-17-11-23-24(31-14-30-23)12-20(17)26(25)28;1-28-13-22-18(7-8-23-27(22)32-15-29-23)20-10-17(9-16-5-3-2-4-6-16)19-11-24-25(31-14-30-24)12-21(19)26(20)28;1-28-13-22-21(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;1-28-13-21-25(18(9-16-5-3-2-4-6-16)11-24-27(21)32-15-31-24)19-8-7-17-10-22-23(30-14-29-22)12-20(17)26(19)28/h4*2-8,10-13H,9,14-15H2,1H3/q4*+1
InChIKeyHYBCNQXTRDLQMG-UHFFFAOYSA-N
MW1689.84 g/mol
LogP20.08
Rot. Bonds8

About 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene

11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene (PubChem CID 158621513) has the molecular formula C108H80N4O16+4 and a molecular weight of 1689.84 g/mol. Its IUPAC name is 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene.

Molecular Properties

Compound Name11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene
PubChem CID158621513
Molecular FormulaC108H80N4O16+4
Molecular Weight1689.84 g/mol
Exact Mass1688.55
IUPAC Name11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene
SMILESC[n+]1cc2c3c(c(Cc4ccccc4)cc2c2ccc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(cc(Cc4ccccc4)c2c2ccc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(ccc2c2c(Cc4ccccc4)cc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(ccc2c2cc(Cc4ccccc4)c4cc5c(cc4c21)OCO5)OCO3
InChIInChI=1S/4C27H20NO4/c1-28-13-21-19(7-8-22-27(21)32-15-29-22)25-18(9-16-5-3-2-4-6-16)10-17-11-23-24(31-14-30-23)12-20(17)26(25)28;1-28-13-22-18(7-8-23-27(22)32-15-29-23)20-10-17(9-16-5-3-2-4-6-16)19-11-24-25(31-14-30-24)12-21(19)26(20)28;1-28-13-22-21(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;1-28-13-21-25(18(9-16-5-3-2-4-6-16)11-24-27(21)32-15-31-24)19-8-7-17-10-22-23(30-14-29-22)12-20(17)26(19)28/h4*2-8,10-13H,9,14-15H2,1H3/q4*+1
InChIKeyHYBCNQXTRDLQMG-UHFFFAOYSA-N
XLogP20.08
TPSA163.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.84
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene?
The IUPAC name of 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene (CID 158621513) is 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene.
What is the SMILES notation for 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene?
The canonical SMILES for 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene is C[n+]1cc2c3c(c(Cc4ccccc4)cc2c2ccc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(cc(Cc4ccccc4)c2c2ccc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(ccc2c2c(Cc4ccccc4)cc4cc5c(cc4c21)OCO5)OCO3.C[n+]1cc2c3c(ccc2c2cc(Cc4ccccc4)c4cc5c(cc4c21)OCO5)OCO3.
What is the InChIKey of 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene?
The InChIKey is HYBCNQXTRDLQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H20NO4/c1-28-13-21-19(7-8-22-27(21)32-15-29-22)25-18(9-16-5-3-2-4-6-16)10-17-11-23-24(31-14-30-23)12-20(17)26(25)28;1-28-13-22-18(7-8-23-27(22)32-15-29-23)20-10-17(9-16-5-3-2-4-6-16)19-11-24-25(31-14-30-24)12-21(19)26(20)28;1-28-13-22-21(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;1-28-13-21-25(18(9-16-5-3-2-4-6-16)11-24-27(21)32-15-31-24)19-8-7-17-10-22-23(30-14-29-22)12-20(17)26(19)28/h4*2-8,10-13H,9,14-15H2,1H3/q4*+1.
What are the key properties of 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene?
11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene has a molecular weight of 1689.84 g/mol, XLogP of 20.08, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-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),9,11,13,15,17(21),22-nonaene;12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene;15-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),9,11,13,15,17(21),22-nonaene;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),9,11,13,15,17(21),22-nonaene is sourced from PubChem (CID 158621513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).