21-[3-(4-chloronaphthalen-1-yl)propyl]-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

C33H29ClINO4 — CID 50899213

IUPAC21-[3-(4-chloronaphthalen-1-yl)propyl]-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(CCCc3ccc(Cl)c4ccccc34)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[I-]
InChIInChI=1S/C33H29ClNO4.HI/c1-36-29-13-11-23-25(9-5-6-20-10-12-28(34)24-8-4-3-7-22(20)24)32-26-17-31-30(38-19-39-31)16-21(26)14-15-35(32)18-27(23)33(29)37-2;/h3-4,7-8,10-13,16-18H,5-6,9,14-15,19H2,1-2H3;1H/q+1;/p-1
InChIKeyZLPRBKMWCLYUEO-UHFFFAOYSA-M
MW665.96 g/mol
LogP4.08
Rot. Bonds6

About 21-[3-(4-chloronaphthalen-1-yl)propyl]-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-[3-(4-chloronaphthalen-1-yl)propyl]-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 50899213) has the molecular formula C33H29ClINO4 and a molecular weight of 665.96 g/mol. Its IUPAC name is 21-[3-(4-chloronaphthalen-1-yl)propyl]-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-[3-(4-chloronaphthalen-1-yl)propyl]-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 CID50899213
Molecular FormulaC33H29ClINO4
Molecular Weight665.96 g/mol
Exact Mass665.08
IUPAC Name21-[3-(4-chloronaphthalen-1-yl)propyl]-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(CCCc3ccc(Cl)c4ccccc34)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[I-]
InChIInChI=1S/C33H29ClNO4.HI/c1-36-29-13-11-23-25(9-5-6-20-10-12-28(34)24-8-4-3-7-22(20)24)32-26-17-31-30(38-19-39-31)16-21(26)14-15-35(32)18-27(23)33(29)37-2;/h3-4,7-8,10-13,16-18H,5-6,9,14-15,19H2,1-2H3;1H/q+1;/p-1
InChIKeyZLPRBKMWCLYUEO-UHFFFAOYSA-M
XLogP4.08
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.96
LogP ≤ 54.08
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-[3-(4-chloronaphthalen-1-yl)propyl]-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-[3-(4-chloronaphthalen-1-yl)propyl]-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-[3-(4-chloronaphthalen-1-yl)propyl]-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 50899213) is 21-[3-(4-chloronaphthalen-1-yl)propyl]-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-[3-(4-chloronaphthalen-1-yl)propyl]-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-[3-(4-chloronaphthalen-1-yl)propyl]-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(CCCc3ccc(Cl)c4ccccc34)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[I-].
What is the InChIKey of 21-[3-(4-chloronaphthalen-1-yl)propyl]-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 ZLPRBKMWCLYUEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29ClNO4.HI/c1-36-29-13-11-23-25(9-5-6-20-10-12-28(34)24-8-4-3-7-22(20)24)32-26-17-31-30(38-19-39-31)16-21(26)14-15-35(32)18-27(23)33(29)37-2;/h3-4,7-8,10-13,16-18H,5-6,9,14-15,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 21-[3-(4-chloronaphthalen-1-yl)propyl]-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-[3-(4-chloronaphthalen-1-yl)propyl]-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 665.96 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-(4-chloronaphthalen-1-yl)propyl]-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 50899213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).