9-(3H-benzimidazol-5-yl)-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

C27H18N3O4+ — CID 58064852

IUPAC9-(3H-benzimidazol-5-yl)-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(ccc2c2ccc4c(-c5ccc6nc[nH]c6c5)c5c(cc4c21)OCO5)OCO3
InChIInChI=1S/C27H18N3O4/c1-30-10-19-15(5-7-22-26(19)33-12-31-22)17-4-3-16-18(25(17)30)9-23-27(34-13-32-23)24(16)14-2-6-20-21(8-14)29-11-28-20/h2-11H,12-13H2,1H3,(H,28,29)/q+1
InChIKeyLSOUYLQNZGCEJV-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.97
Rot. Bonds1

About 9-(3H-benzimidazol-5-yl)-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

9-(3H-benzimidazol-5-yl)-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 58064852) has the molecular formula C27H18N3O4+ and a molecular weight of 448.46 g/mol. Its IUPAC name is 9-(3H-benzimidazol-5-yl)-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 Name9-(3H-benzimidazol-5-yl)-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 CID58064852
Molecular FormulaC27H18N3O4+
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name9-(3H-benzimidazol-5-yl)-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(ccc2c2ccc4c(-c5ccc6nc[nH]c6c5)c5c(cc4c21)OCO5)OCO3
InChIInChI=1S/C27H18N3O4/c1-30-10-19-15(5-7-22-26(19)33-12-31-22)17-4-3-16-18(25(17)30)9-23-27(34-13-32-23)24(16)14-2-6-20-21(8-14)29-11-28-20/h2-11H,12-13H2,1H3,(H,28,29)/q+1
InChIKeyLSOUYLQNZGCEJV-UHFFFAOYSA-N
XLogP4.97
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3H-benzimidazol-5-yl)-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 9-(3H-benzimidazol-5-yl)-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 58064852) is 9-(3H-benzimidazol-5-yl)-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 9-(3H-benzimidazol-5-yl)-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 9-(3H-benzimidazol-5-yl)-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(ccc2c2ccc4c(-c5ccc6nc[nH]c6c5)c5c(cc4c21)OCO5)OCO3.
What is the InChIKey of 9-(3H-benzimidazol-5-yl)-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 LSOUYLQNZGCEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N3O4/c1-30-10-19-15(5-7-22-26(19)33-12-31-22)17-4-3-16-18(25(17)30)9-23-27(34-13-32-23)24(16)14-2-6-20-21(8-14)29-11-28-20/h2-11H,12-13H2,1H3,(H,28,29)/q+1.
What are the key properties of 9-(3H-benzimidazol-5-yl)-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?
9-(3H-benzimidazol-5-yl)-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 448.46 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3H-benzimidazol-5-yl)-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 58064852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).