21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide

C34H28Br2INO4 — CID 50899510

IUPAC21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide
SMILESCOc1ccc2c(CC(c3ccc(Br)cc3)c3ccc(Br)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[I-]
InChIInChI=1S/C34H28Br2NO4.HI/c1-38-30-12-11-25-28(16-26(20-3-7-23(35)8-4-20)21-5-9-24(36)10-6-21)33-27-17-32-31(40-19-41-32)15-22(27)13-14-37(33)18-29(25)34(30)39-2;/h3-12,15,17-18,26H,13-14,16,19H2,1-2H3;1H/q+1;/p-1
InChIKeyILEVQKUXELABQT-UHFFFAOYSA-M
MW801.31 g/mol
LogP5.00
Rot. Bonds6

About 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide

21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide (PubChem CID 50899510) has the molecular formula C34H28Br2INO4 and a molecular weight of 801.31 g/mol. Its IUPAC name is 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide.

Molecular Properties

Compound Name21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide
PubChem CID50899510
Molecular FormulaC34H28Br2INO4
Molecular Weight801.31 g/mol
Exact Mass798.94
IUPAC Name21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide
SMILESCOc1ccc2c(CC(c3ccc(Br)cc3)c3ccc(Br)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[I-]
InChIInChI=1S/C34H28Br2NO4.HI/c1-38-30-12-11-25-28(16-26(20-3-7-23(35)8-4-20)21-5-9-24(36)10-6-21)33-27-17-32-31(40-19-41-32)15-22(27)13-14-37(33)18-29(25)34(30)39-2;/h3-12,15,17-18,26H,13-14,16,19H2,1-2H3;1H/q+1;/p-1
InChIKeyILEVQKUXELABQT-UHFFFAOYSA-M
XLogP5.00
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.31
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide?
The IUPAC name of 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide (CID 50899510) is 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide.
What is the SMILES notation for 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide?
The canonical SMILES for 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide is COc1ccc2c(CC(c3ccc(Br)cc3)c3ccc(Br)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[I-].
What is the InChIKey of 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide?
The InChIKey is ILEVQKUXELABQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H28Br2NO4.HI/c1-38-30-12-11-25-28(16-26(20-3-7-23(35)8-4-20)21-5-9-24(36)10-6-21)33-27-17-32-31(40-19-41-32)15-22(27)13-14-37(33)18-29(25)34(30)39-2;/h3-12,15,17-18,26H,13-14,16,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide?
21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide has a molecular weight of 801.31 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide is sourced from PubChem (CID 50899510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).