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
SMILESCOC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CCCCCOC6=C(C=C(C=C6)C7=C(C=CC(=C7)CC=C)O)CC=C)OC.[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
MW797.70 g/mol
LogP—
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 797.70 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 Weight797.70 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
SMILESCOC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CCCCCOC6=C(C=C(C=C6)C7=C(C=CC(=C7)CC=C)O)CC=C)OC.[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
XLogP—
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity1090

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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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 COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CCCCCOC6=C(C=C(C=C6)C7=C(C=CC(=C7)CC=C)O)CC=C)OC.[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 797.70 g/mol, XLogP of not available, 14 rotatable bonds, 1 hydrogen bond donors, and 7 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).