(5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide

C78H76BrN4O5P — CID 159739152

IUPAC(5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide
SMILESCCOC(=O)CCC/C=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.[Br-]
InChIInChI=1S/C30H30N2O2.C25H28O2P.C23H18N2O.BrH/c1-2-34-29(33)22-14-6-13-21-28-23-32(24-31-28)30(25-15-7-3-8-16-25,26-17-9-4-10-18-26)27-19-11-5-12-20-27;1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;26-17-22-16-25(18-24-22)23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h3-5,7-13,15-21,23-24H,2,6,14,22H2,1H3;3-11,14-19H,2,12-13,20-21H2,1H3;1-18H;1H/q;+1;;/p-1/b21-13-;;;
InChIKeyIUDLQEJJPZVTSN-CBMJLZSRSA-M
MW1260.37 g/mol
LogP12.72
Rot. Bonds24

About (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide

(5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide (PubChem CID 159739152) has the molecular formula C78H76BrN4O5P and a molecular weight of 1260.37 g/mol. Its IUPAC name is (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide.

Molecular Properties

Compound Name(5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide
PubChem CID159739152
Molecular FormulaC78H76BrN4O5P
Molecular Weight1260.37 g/mol
Exact Mass1258.47
IUPAC Name(5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide
SMILESCCOC(=O)CCC/C=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.[Br-]
InChIInChI=1S/C30H30N2O2.C25H28O2P.C23H18N2O.BrH/c1-2-34-29(33)22-14-6-13-21-28-23-32(24-31-28)30(25-15-7-3-8-16-25,26-17-9-4-10-18-26)27-19-11-5-12-20-27;1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;26-17-22-16-25(18-24-22)23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h3-5,7-13,15-21,23-24H,2,6,14,22H2,1H3;3-11,14-19H,2,12-13,20-21H2,1H3;1-18H;1H/q;+1;;/p-1/b21-13-;;;
InChIKeyIUDLQEJJPZVTSN-CBMJLZSRSA-M
XLogP12.72
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.37
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide?
The IUPAC name of (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide (CID 159739152) is (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide.
What is the SMILES notation for (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide?
The canonical SMILES for (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide is CCOC(=O)CCC/C=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.[Br-].
What is the InChIKey of (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide?
The InChIKey is IUDLQEJJPZVTSN-CBMJLZSRSA-M. The full InChI is InChI=1S/C30H30N2O2.C25H28O2P.C23H18N2O.BrH/c1-2-34-29(33)22-14-6-13-21-28-23-32(24-31-28)30(25-15-7-3-8-16-25,26-17-9-4-10-18-26)27-19-11-5-12-20-27;1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;26-17-22-16-25(18-24-22)23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h3-5,7-13,15-21,23-24H,2,6,14,22H2,1H3;3-11,14-19H,2,12-13,20-21H2,1H3;1-18H;1H/q;+1;;/p-1/b21-13-;;;.
What are the key properties of (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide?
(5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide has a molecular weight of 1260.37 g/mol, XLogP of 12.72, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-5-oxopentyl)-triphenylphosphanium;ethyl (Z)-6-(1-tritylimidazol-4-yl)hex-5-enoate;1-tritylimidazole-4-carbaldehyde;bromide is sourced from PubChem (CID 159739152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).