16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride

C27H22ClN3O4 — CID 134148489

IUPAC16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C27H22N3O4.ClH/c1-31-23-7-6-16-10-22-18-12-25-24(33-15-34-25)11-17(18)8-9-30(22)13-19(16)27(23)32-14-26-28-20-4-2-3-5-21(20)29-26;/h2-7,10-13H,8-9,14-15H2,1H3,(H,28,29);1H/q+1;/p-1
InChIKeyPRUGLZYWHOFKDD-UHFFFAOYSA-M
MW487.94 g/mol
LogP1.55
Rot. Bonds4

About 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride

16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride (PubChem CID 134148489) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride.

Molecular Properties

Compound Name16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
PubChem CID134148489
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Name16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C27H22N3O4.ClH/c1-31-23-7-6-16-10-22-18-12-25-24(33-15-34-25)11-17(18)8-9-30(22)13-19(16)27(23)32-14-26-28-20-4-2-3-5-21(20)29-26;/h2-7,10-13H,8-9,14-15H2,1H3,(H,28,29);1H/q+1;/p-1
InChIKeyPRUGLZYWHOFKDD-UHFFFAOYSA-M
XLogP1.55
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The IUPAC name of 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride (CID 134148489) is 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride.
What is the SMILES notation for 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The canonical SMILES for 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride is COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The InChIKey is PRUGLZYWHOFKDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22N3O4.ClH/c1-31-23-7-6-16-10-22-18-12-25-24(33-15-34-25)11-17(18)8-9-30(22)13-19(16)27(23)32-14-26-28-20-4-2-3-5-21(20)29-26;/h2-7,10-13H,8-9,14-15H2,1H3,(H,28,29);1H/q+1;/p-1.
What are the key properties of 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride has a molecular weight of 487.94 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1H-benzimidazol-2-ylmethoxy)-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride is sourced from PubChem (CID 134148489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).