17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride

C26H27Cl2N3O4 — CID 44583337

IUPAC17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCCn1cc[n+](C)c1)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-]
InChIInChI=1S/C26H27N3O4.2ClH/c1-27-9-10-28(16-27)7-3-11-31-26-21-15-29-8-6-19-13-24-25(33-17-32-24)14-20(19)22(29)12-18(21)4-5-23(26)30-2;;/h4-5,9-10,12-16H,3,6-8,11,17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBNAAZPCQLYHALR-UHFFFAOYSA-L
MW516.43 g/mol
LogP-2.81
Rot. Bonds6

About 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride

17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride (PubChem CID 44583337) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride.

Molecular Properties

Compound Name17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride
PubChem CID44583337
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Name17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCCn1cc[n+](C)c1)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-]
InChIInChI=1S/C26H27N3O4.2ClH/c1-27-9-10-28(16-27)7-3-11-31-26-21-15-29-8-6-19-13-24-25(33-17-32-24)14-20(19)22(29)12-18(21)4-5-23(26)30-2;;/h4-5,9-10,12-16H,3,6-8,11,17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBNAAZPCQLYHALR-UHFFFAOYSA-L
XLogP-2.81
TPSA49.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride?
The IUPAC name of 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride (CID 44583337) is 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride.
What is the SMILES notation for 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride?
The canonical SMILES for 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride is COc1ccc2cc3[n+](cc2c1OCCCn1cc[n+](C)c1)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-].
What is the InChIKey of 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride?
The InChIKey is BNAAZPCQLYHALR-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27N3O4.2ClH/c1-27-9-10-28(16-27)7-3-11-31-26-21-15-29-8-6-19-13-24-25(33-17-32-24)14-20(19)22(29)12-18(21)4-5-23(26)30-2;;/h4-5,9-10,12-16H,3,6-8,11,17H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride?
17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride has a molecular weight of 516.43 g/mol, XLogP of -2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-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 dichloride is sourced from PubChem (CID 44583337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).