20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane

C64H128I2O3 — CID 176549096

IUPAC20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane
SMILESCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OCCCCC
InChIInChI=1S/C64H128I2O3/c1-17-19-21-35-67-63(31-23-27-49(3)37-53(7)41-57(11)45-61(15)47-59(13)43-55(9)39-51(5)29-25-33-65)69-64(68-36-22-20-18-2)32-24-28-50(4)38-54(8)42-58(12)46-62(16)48-60(14)44-56(10)40-52(6)30-26-34-66/h49-64H,17-48H2,1-16H3
InChIKeyPRNFWCTZNBZKRX-UHFFFAOYSA-N
MW1199.53 g/mol
LogP22.43
Rot. Bonds50

About 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane

20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane (PubChem CID 176549096) has the molecular formula C64H128I2O3 and a molecular weight of 1199.53 g/mol. Its IUPAC name is 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane.

Molecular Properties

Compound Name20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane
PubChem CID176549096
Molecular FormulaC64H128I2O3
Molecular Weight1199.53 g/mol
Exact Mass1198.80
IUPAC Name20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane
SMILESCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OCCCCC
InChIInChI=1S/C64H128I2O3/c1-17-19-21-35-67-63(31-23-27-49(3)37-53(7)41-57(11)45-61(15)47-59(13)43-55(9)39-51(5)29-25-33-65)69-64(68-36-22-20-18-2)32-24-28-50(4)38-54(8)42-58(12)46-62(16)48-60(14)44-56(10)40-52(6)30-26-34-66/h49-64H,17-48H2,1-16H3
InChIKeyPRNFWCTZNBZKRX-UHFFFAOYSA-N
XLogP22.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.53
LogP ≤ 522.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane with MolForge

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Related Compounds

1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
CID 176549206
1-butoxy-1-(1-butoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
CID 176549090
9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
CID 176549055
15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
CID 176549135
11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
CID 176549199
18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
CID 176549204
20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
CID 176549186
13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
CID 176549097
6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
CID 176549006
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane
CID 176548986
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025

Frequently Asked Questions

What is the IUPAC name of 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane?
The IUPAC name of 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane (CID 176549096) is 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane.
What is the SMILES notation for 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane?
The canonical SMILES for 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane is CCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OCCCCC.
What is the InChIKey of 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane?
The InChIKey is PRNFWCTZNBZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H128I2O3/c1-17-19-21-35-67-63(31-23-27-49(3)37-53(7)41-57(11)45-61(15)47-59(13)43-55(9)39-51(5)29-25-33-65)69-64(68-36-22-20-18-2)32-24-28-50(4)38-54(8)42-58(12)46-62(16)48-60(14)44-56(10)40-52(6)30-26-34-66/h49-64H,17-48H2,1-16H3.
What are the key properties of 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane?
20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane has a molecular weight of 1199.53 g/mol, XLogP of 22.43, 50 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane is sourced from PubChem (CID 176549096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).