16-[3-(4-chlorophenoxy)propoxy]-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 bromide

C28H25BrClNO5 — CID 46907294

IUPAC16-[3-(4-chlorophenoxy)propoxy]-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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C28H25ClNO5.BrH/c1-31-25-8-3-18-13-24-22-15-27-26(34-17-35-27)14-19(22)9-10-30(24)16-23(18)28(25)33-12-2-11-32-21-6-4-20(29)5-7-21;/h3-8,13-16H,2,9-12,17H2,1H3;1H/q+1;/p-1
InChIKeyZPAUPGVRHFKPAD-UHFFFAOYSA-M
MW570.87 g/mol
LogP2.59
Rot. Bonds7

About 16-[3-(4-chlorophenoxy)propoxy]-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 bromide

16-[3-(4-chlorophenoxy)propoxy]-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 bromide (PubChem CID 46907294) has the molecular formula C28H25BrClNO5 and a molecular weight of 570.87 g/mol. Its IUPAC name is 16-[3-(4-chlorophenoxy)propoxy]-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 bromide.

Molecular Properties

Compound Name16-[3-(4-chlorophenoxy)propoxy]-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 bromide
PubChem CID46907294
Molecular FormulaC28H25BrClNO5
Molecular Weight570.87 g/mol
Exact Mass569.06
IUPAC Name16-[3-(4-chlorophenoxy)propoxy]-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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C28H25ClNO5.BrH/c1-31-25-8-3-18-13-24-22-15-27-26(34-17-35-27)14-19(22)9-10-30(24)16-23(18)28(25)33-12-2-11-32-21-6-4-20(29)5-7-21;/h3-8,13-16H,2,9-12,17H2,1H3;1H/q+1;/p-1
InChIKeyZPAUPGVRHFKPAD-UHFFFAOYSA-M
XLogP2.59
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.87
LogP ≤ 52.59
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 16-[3-(4-chlorophenoxy)propoxy]-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 bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[3-(4-chlorophenoxy)propoxy]-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 bromide?
The IUPAC name of 16-[3-(4-chlorophenoxy)propoxy]-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 bromide (CID 46907294) is 16-[3-(4-chlorophenoxy)propoxy]-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 bromide.
What is the SMILES notation for 16-[3-(4-chlorophenoxy)propoxy]-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 bromide?
The canonical SMILES for 16-[3-(4-chlorophenoxy)propoxy]-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 bromide is COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[3-(4-chlorophenoxy)propoxy]-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 bromide?
The InChIKey is ZPAUPGVRHFKPAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25ClNO5.BrH/c1-31-25-8-3-18-13-24-22-15-27-26(34-17-35-27)14-19(22)9-10-30(24)16-23(18)28(25)33-12-2-11-32-21-6-4-20(29)5-7-21;/h3-8,13-16H,2,9-12,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[3-(4-chlorophenoxy)propoxy]-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 bromide?
16-[3-(4-chlorophenoxy)propoxy]-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 bromide has a molecular weight of 570.87 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(4-chlorophenoxy)propoxy]-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 bromide is sourced from PubChem (CID 46907294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).