2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide

C46H50INO6 — CID 162659061

IUPAC2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCCCCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
InChIInChI=1S/C46H49NO6.HI/c1-5-13-31-16-19-40(48)37(25-31)32-17-20-41(34(26-32)14-6-2)51-24-12-10-8-7-9-11-15-36-35-18-21-42(49-3)46(50-4)39(35)29-47-23-22-33-27-43-44(53-30-52-43)28-38(33)45(36)47;/h5-6,16-21,25-29H,1-2,7-15,22-24,30H2,3-4H3;1H
InChIKeyATSIPYAPLPNPPO-UHFFFAOYSA-N
MW839.81 g/mol
LogP6.89
Rot. Bonds17

About 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide

2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide (PubChem CID 162659061) has the molecular formula C46H50INO6 and a molecular weight of 839.81 g/mol. Its IUPAC name is 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide.

Molecular Properties

Compound Name2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
PubChem CID162659061
Molecular FormulaC46H50INO6
Molecular Weight839.81 g/mol
Exact Mass839.27
IUPAC Name2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCCCCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
InChIInChI=1S/C46H49NO6.HI/c1-5-13-31-16-19-40(48)37(25-31)32-17-20-41(34(26-32)14-6-2)51-24-12-10-8-7-9-11-15-36-35-18-21-42(49-3)46(50-4)39(35)29-47-23-22-33-27-43-44(53-30-52-43)28-38(33)45(36)47;/h5-6,16-21,25-29H,1-2,7-15,22-24,30H2,3-4H3;1H
InChIKeyATSIPYAPLPNPPO-UHFFFAOYSA-N
XLogP6.89
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.81
LogP ≤ 56.89
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-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The IUPAC name of 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide (CID 162659061) is 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide.
What is the SMILES notation for 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The canonical SMILES for 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide is C=CCc1ccc(O)c(-c2ccc(OCCCCCCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-].
What is the InChIKey of 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
The InChIKey is ATSIPYAPLPNPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49NO6.HI/c1-5-13-31-16-19-40(48)37(25-31)32-17-20-41(34(26-32)14-6-2)51-24-12-10-8-7-9-11-15-36-35-18-21-42(49-3)46(50-4)39(35)29-47-23-22-33-27-43-44(53-30-52-43)28-38(33)45(36)47;/h5-6,16-21,25-29H,1-2,7-15,22-24,30H2,3-4H3;1H.
What are the key properties of 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide?
2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide has a molecular weight of 839.81 g/mol, XLogP of 6.89, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(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)octoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol iodide is sourced from PubChem (CID 162659061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).