2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide

C43H44INO6 — CID 162653201

IUPAC2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
InChIInChI=1S/C43H43NO6.HI/c1-5-10-28-13-16-37(45)34(22-28)29-14-17-38(31(23-29)11-6-2)48-21-9-7-8-12-33-32-15-18-39(46-3)43(47-4)36(32)26-44-20-19-30-24-40-41(50-27-49-40)25-35(30)42(33)44;/h5-6,13-18,22-26H,1-2,7-12,19-21,27H2,3-4H3;1H
InChIKeySIJMMUOUKSOAMV-UHFFFAOYSA-N
MW797.73 g/mol
LogP5.72
Rot. Bonds14

About 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide

2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide (PubChem CID 162653201) has the molecular formula C43H44INO6 and a molecular weight of 797.73 g/mol. Its IUPAC name is 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide.

Molecular Properties

Compound Name2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
PubChem CID162653201
Molecular FormulaC43H44INO6
Molecular Weight797.73 g/mol
Exact Mass797.22
IUPAC Name2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
InChIInChI=1S/C43H43NO6.HI/c1-5-10-28-13-16-37(45)34(22-28)29-14-17-38(31(23-29)11-6-2)48-21-9-7-8-12-33-32-15-18-39(46-3)43(47-4)36(32)26-44-20-19-30-24-40-41(50-27-49-40)25-35(30)42(33)44;/h5-6,13-18,22-26H,1-2,7-12,19-21,27H2,3-4H3;1H
InChIKeySIJMMUOUKSOAMV-UHFFFAOYSA-N
XLogP5.72
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.73
LogP ≤ 55.72
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-[5-(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)pentoxy]-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

Related Compounds

Berberine
CID 2353
Coptisine
CID 72322
Sanguinarine
CID 5154
Berberine chloride
CID 12456
Sanguinarine chloride
CID 68635
Berberine, sulfate
CID 5351462
Chelerythrine
CID 2703
Palmatine
CID 19009
Columbamine
CID 72310
Berberine sulfate anhydrous
CID 9424
Chelerythrine, chloride
CID 72311
Nitidine, chloride
CID 25659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The IUPAC name of 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide (CID 162653201) is 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide.
What is the SMILES notation for 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The canonical SMILES for 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide is C=CCc1ccc(O)c(-c2ccc(OCCCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-].
What is the InChIKey of 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The InChIKey is SIJMMUOUKSOAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43NO6.HI/c1-5-10-28-13-16-37(45)34(22-28)29-14-17-38(31(23-29)11-6-2)48-21-9-7-8-12-33-32-15-18-39(46-3)43(47-4)36(32)26-44-20-19-30-24-40-41(50-27-49-40)25-35(30)42(33)44;/h5-6,13-18,22-26H,1-2,7-12,19-21,27H2,3-4H3;1H.
What are the key properties of 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide has a molecular weight of 797.73 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(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)pentoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide is sourced from PubChem (CID 162653201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).