16-[(3-chlorophenyl)methoxy]-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

C26H21BrClNO4 — CID 162653856

IUPAC16-[(3-chlorophenyl)methoxy]-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+](cc2c1OCc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C26H21ClNO4.BrH/c1-29-23-6-5-17-10-22-20-12-25-24(31-15-32-25)11-18(20)7-8-28(22)13-21(17)26(23)30-14-16-3-2-4-19(27)9-16;/h2-6,9-13H,7-8,14-15H2,1H3;1H/q+1;/p-1
InChIKeyFFKAGSMMGAVCAA-UHFFFAOYSA-M
MW526.81 g/mol
LogP2.32
Rot. Bonds4

About 16-[(3-chlorophenyl)methoxy]-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-chlorophenyl)methoxy]-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 162653856) has the molecular formula C26H21BrClNO4 and a molecular weight of 526.81 g/mol. Its IUPAC name is 16-[(3-chlorophenyl)methoxy]-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-chlorophenyl)methoxy]-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 CID162653856
Molecular FormulaC26H21BrClNO4
Molecular Weight526.81 g/mol
Exact Mass525.03
IUPAC Name16-[(3-chlorophenyl)methoxy]-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+](cc2c1OCc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C26H21ClNO4.BrH/c1-29-23-6-5-17-10-22-20-12-25-24(31-15-32-25)11-18(20)7-8-28(22)13-21(17)26(23)30-14-16-3-2-4-19(27)9-16;/h2-6,9-13H,7-8,14-15H2,1H3;1H/q+1;/p-1
InChIKeyFFKAGSMMGAVCAA-UHFFFAOYSA-M
XLogP2.32
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.81
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methoxy]-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-chlorophenyl)methoxy]-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 162653856) is 16-[(3-chlorophenyl)methoxy]-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-chlorophenyl)methoxy]-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-chlorophenyl)methoxy]-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+](cc2c1OCc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[(3-chlorophenyl)methoxy]-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 FFKAGSMMGAVCAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21ClNO4.BrH/c1-29-23-6-5-17-10-22-20-12-25-24(31-15-32-25)11-18(20)7-8-28(22)13-21(17)26(23)30-14-16-3-2-4-19(27)9-16;/h2-6,9-13H,7-8,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[(3-chlorophenyl)methoxy]-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-chlorophenyl)methoxy]-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 526.81 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(3-chlorophenyl)methoxy]-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 162653856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).