17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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

C31H28Cl2N2O4 — CID 44583339

IUPAC17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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+](cc2c1OCCC[n+]1cccc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-]
InChIInChI=1S/C31H28N2O4.2ClH/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32;;/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3;2*1H/q+2;;/p-2
InChIKeyRMBNCXNGZMZIJS-UHFFFAOYSA-L
MW563.48 g/mol
LogP-0.99
Rot. Bonds6

About 17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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-quinolin-1-ium-1-ylpropoxy)-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 44583339) has the molecular formula C31H28Cl2N2O4 and a molecular weight of 563.48 g/mol. Its IUPAC name is 17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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-quinolin-1-ium-1-ylpropoxy)-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 CID44583339
Molecular FormulaC31H28Cl2N2O4
Molecular Weight563.48 g/mol
Exact Mass562.14
IUPAC Name17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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+](cc2c1OCCC[n+]1cccc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-]
InChIInChI=1S/C31H28N2O4.2ClH/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32;;/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3;2*1H/q+2;;/p-2
InChIKeyRMBNCXNGZMZIJS-UHFFFAOYSA-L
XLogP-0.99
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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-quinolin-1-ium-1-ylpropoxy)-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 44583339) is 17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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-quinolin-1-ium-1-ylpropoxy)-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-quinolin-1-ium-1-ylpropoxy)-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+](cc2c1OCCC[n+]1cccc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-].
What is the InChIKey of 17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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 RMBNCXNGZMZIJS-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H28N2O4.2ClH/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32;;/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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-quinolin-1-ium-1-ylpropoxy)-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 563.48 g/mol, XLogP of -0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(3-quinolin-1-ium-1-ylpropoxy)-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 44583339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).