24-(phenylmethoxymethyl)-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

C27H20NO5+ — CID 118655547

IUPAC24-(phenylmethoxymethyl)-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
SMILESc1ccc(COC[n+]2cc3c4c(ccc3c3ccc5cc6c(cc5c32)OCO6)OCO4)cc1
InChIInChI=1S/C27H20NO5/c1-2-4-17(5-3-1)13-29-14-28-12-22-19(8-9-23-27(22)33-16-30-23)20-7-6-18-10-24-25(32-15-31-24)11-21(18)26(20)28/h1-12H,13-16H2/q+1
InChIKeyVXJYKYQPYXYWSF-UHFFFAOYSA-N
MW438.46 g/mol
LogP5.07
Rot. Bonds4

About 24-(phenylmethoxymethyl)-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

24-(phenylmethoxymethyl)-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 118655547) has the molecular formula C27H20NO5+ and a molecular weight of 438.46 g/mol. Its IUPAC name is 24-(phenylmethoxymethyl)-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 Name24-(phenylmethoxymethyl)-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 CID118655547
Molecular FormulaC27H20NO5+
Molecular Weight438.46 g/mol
Exact Mass438.13
IUPAC Name24-(phenylmethoxymethyl)-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
SMILESc1ccc(COC[n+]2cc3c4c(ccc3c3ccc5cc6c(cc5c32)OCO6)OCO4)cc1
InChIInChI=1S/C27H20NO5/c1-2-4-17(5-3-1)13-29-14-28-12-22-19(8-9-23-27(22)33-16-30-23)20-7-6-18-10-24-25(32-15-31-24)11-21(18)26(20)28/h1-12H,13-16H2/q+1
InChIKeyVXJYKYQPYXYWSF-UHFFFAOYSA-N
XLogP5.07
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 24-(phenylmethoxymethyl)-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 24-(phenylmethoxymethyl)-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 24-(phenylmethoxymethyl)-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 118655547) is 24-(phenylmethoxymethyl)-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 24-(phenylmethoxymethyl)-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 24-(phenylmethoxymethyl)-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 c1ccc(COC[n+]2cc3c4c(ccc3c3ccc5cc6c(cc5c32)OCO6)OCO4)cc1.
What is the InChIKey of 24-(phenylmethoxymethyl)-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 VXJYKYQPYXYWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO5/c1-2-4-17(5-3-1)13-29-14-28-12-22-19(8-9-23-27(22)33-16-30-23)20-7-6-18-10-24-25(32-15-31-24)11-21(18)26(20)28/h1-12H,13-16H2/q+1.
What are the key properties of 24-(phenylmethoxymethyl)-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?
24-(phenylmethoxymethyl)-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 438.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(phenylmethoxymethyl)-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 118655547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).