12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene

C27H18N3O4+ — CID 58065005

IUPAC12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene
SMILESC[n+]1cc2c3c(ccc2c2c(-c4ccc5nc[nH]c5c4)cc4cc5c(cc4c21)OCO5)OCO3
InChIInChI=1S/C27H17N3O4/c1-30-10-19-16(3-5-22-27(19)34-13-31-22)25-17(14-2-4-20-21(7-14)29-11-28-20)6-15-8-23-24(33-12-32-23)9-18(15)26(25)30/h2-11H,12-13H2,1H3/p+1
InChIKeyPITYLFPEEUOQNW-UHFFFAOYSA-O
MW448.46 g/mol
LogP4.97
Rot. Bonds1

About 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene

12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene (PubChem CID 58065005) has the molecular formula C27H18N3O4+ and a molecular weight of 448.46 g/mol. Its IUPAC name is 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene.

Molecular Properties

Compound Name12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene
PubChem CID58065005
Molecular FormulaC27H18N3O4+
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene
SMILESC[n+]1cc2c3c(ccc2c2c(-c4ccc5nc[nH]c5c4)cc4cc5c(cc4c21)OCO5)OCO3
InChIInChI=1S/C27H17N3O4/c1-30-10-19-16(3-5-22-27(19)34-13-31-22)25-17(14-2-4-20-21(7-14)29-11-28-20)6-15-8-23-24(33-12-32-23)9-18(15)26(25)30/h2-11H,12-13H2,1H3/p+1
InChIKeyPITYLFPEEUOQNW-UHFFFAOYSA-O
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 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene?
The IUPAC name of 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene (CID 58065005) is 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene.
What is the SMILES notation for 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene?
The canonical SMILES for 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene is C[n+]1cc2c3c(ccc2c2c(-c4ccc5nc[nH]c5c4)cc4cc5c(cc4c21)OCO5)OCO3.
What is the InChIKey of 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene?
The InChIKey is PITYLFPEEUOQNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H17N3O4/c1-30-10-19-16(3-5-22-27(19)34-13-31-22)25-17(14-2-4-20-21(7-14)29-11-28-20)6-15-8-23-24(33-12-32-23)9-18(15)26(25)30/h2-11H,12-13H2,1H3/p+1.
What are the key properties of 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene?
12-(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-1,3,8,10,12,14(22),15,17(21),23-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 12-(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-1,3,8,10,12,14(22),15,17(21),23-nonaene is sourced from PubChem (CID 58065005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).