6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate

C48H52N3O10+ — CID 89077222

IUPAC6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate
SMILES[C-]#[N+]/C(=C\c1cc[n+](CCOCCCOC(=O)CCC(C)(c2ccc(OC)cc2)c2ccc(OC(=O)CCCCC(=O)OC)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1
InChIInChI=1S/C48H52N3O10/c1-48(38-15-19-40(56-3)20-16-38,39-17-21-41(22-18-39)61-46(54)10-7-6-9-44(52)57-4)26-23-45(53)60-31-8-30-59-32-29-51-27-24-35(25-28-51)33-43(50-2)37-13-11-36(12-14-37)42(34-49)47(55)58-5/h11-22,24-25,27-28,33,42H,6-10,23,26,29-32H2,1,3-5H3/q+1/b43-33-
InChIKeyYBZVTSLOZJGIBH-WQPPNGNMSA-N
MW830.95 g/mol
LogP7.56
Rot. Bonds23

About 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate

6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate (PubChem CID 89077222) has the molecular formula C48H52N3O10+ and a molecular weight of 830.95 g/mol. Its IUPAC name is 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate.

Molecular Properties

Compound Name6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate
PubChem CID89077222
Molecular FormulaC48H52N3O10+
Molecular Weight830.95 g/mol
Exact Mass830.36
IUPAC Name6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate
SMILES[C-]#[N+]/C(=C\c1cc[n+](CCOCCCOC(=O)CCC(C)(c2ccc(OC)cc2)c2ccc(OC(=O)CCCCC(=O)OC)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1
InChIInChI=1S/C48H52N3O10/c1-48(38-15-19-40(56-3)20-16-38,39-17-21-41(22-18-39)61-46(54)10-7-6-9-44(52)57-4)26-23-45(53)60-31-8-30-59-32-29-51-27-24-35(25-28-51)33-43(50-2)37-13-11-36(12-14-37)42(34-49)47(55)58-5/h11-22,24-25,27-28,33,42H,6-10,23,26,29-32H2,1,3-5H3/q+1/b43-33-
InChIKeyYBZVTSLOZJGIBH-WQPPNGNMSA-N
XLogP7.56
TPSA155.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.95
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate with MolForge

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Related Compounds

CID 17759482
CID 17759482
CID 11014962
CID 11014962
CID 49795723
CID 49795723
CID 44341035
CID 44341035
CID 16040296
CID 16040296
CID 118710540
CID 118710540
CID 118710542
CID 118710542
CID 118326501
CID 118326501
CID 191862
CID 191862
CID 10482128
CID 10482128
CID 44185422
CID 44185422
CID 20717228
CID 20717228

Frequently Asked Questions

What is the IUPAC name of 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate?
The IUPAC name of 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate (CID 89077222) is 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate.
What is the SMILES notation for 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate?
The canonical SMILES for 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate is [C-]#[N+]/C(=C\c1cc[n+](CCOCCCOC(=O)CCC(C)(c2ccc(OC)cc2)c2ccc(OC(=O)CCCCC(=O)OC)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1.
What is the InChIKey of 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate?
The InChIKey is YBZVTSLOZJGIBH-WQPPNGNMSA-N. The full InChI is InChI=1S/C48H52N3O10/c1-48(38-15-19-40(56-3)20-16-38,39-17-21-41(22-18-39)61-46(54)10-7-6-9-44(52)57-4)26-23-45(53)60-31-8-30-59-32-29-51-27-24-35(25-28-51)33-43(50-2)37-13-11-36(12-14-37)42(34-49)47(55)58-5/h11-22,24-25,27-28,33,42H,6-10,23,26,29-32H2,1,3-5H3/q+1/b43-33-.
What are the key properties of 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate?
6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate has a molecular weight of 830.95 g/mol, XLogP of 7.56, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[4-[5-[3-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]propoxy]-2-(4-methoxyphenyl)-5-oxopentan-2-yl]phenyl] 1-O-methyl hexanedioate is sourced from PubChem (CID 89077222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).