2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide

C41H40INO6 — CID 162646373

IUPAC2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
InChIInChI=1S/C41H39NO6.HI/c1-5-8-26-11-14-35(43)32(20-26)27-12-15-36(29(21-27)9-6-2)46-19-7-10-31-30-13-16-37(44-3)41(45-4)34(30)24-42-18-17-28-22-38-39(48-25-47-38)23-33(28)40(31)42;/h5-6,11-16,20-24H,1-2,7-10,17-19,25H2,3-4H3;1H
InChIKeyWTSITHZNEXVDIM-UHFFFAOYSA-N
MW769.68 g/mol
LogP4.94
Rot. Bonds12

About 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide

2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide (PubChem CID 162646373) has the molecular formula C41H40INO6 and a molecular weight of 769.68 g/mol. Its IUPAC name is 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide.

Molecular Properties

Compound Name2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
PubChem CID162646373
Molecular FormulaC41H40INO6
Molecular Weight769.68 g/mol
Exact Mass769.19
IUPAC Name2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
InChIInChI=1S/C41H39NO6.HI/c1-5-8-26-11-14-35(43)32(20-26)27-12-15-36(29(21-27)9-6-2)46-19-7-10-31-30-13-16-37(44-3)41(45-4)34(30)24-42-18-17-28-22-38-39(48-25-47-38)23-33(28)40(31)42;/h5-6,11-16,20-24H,1-2,7-10,17-19,25H2,3-4H3;1H
InChIKeyWTSITHZNEXVDIM-UHFFFAOYSA-N
XLogP4.94
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The IUPAC name of 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide (CID 162646373) is 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide.
What is the SMILES notation for 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The canonical SMILES for 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide is C=CCc1ccc(O)c(-c2ccc(OCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-].
What is the InChIKey of 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The InChIKey is WTSITHZNEXVDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO6.HI/c1-5-8-26-11-14-35(43)32(20-26)27-12-15-36(29(21-27)9-6-2)46-19-7-10-31-30-13-16-37(44-3)41(45-4)34(30)24-42-18-17-28-22-38-39(48-25-47-38)23-33(28)40(31)42;/h5-6,11-16,20-24H,1-2,7-10,17-19,25H2,3-4H3;1H.
What are the key properties of 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide has a molecular weight of 769.68 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(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-octaen-21-yl)propoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide is sourced from PubChem (CID 162646373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).