2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate

C63H54N3O10S2+ — CID 89077211

IUPAC2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
SMILES[C-]#[N+]/C(=C\c1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1
InChIInChI=1S/C63H54N3O10S2/c1-44-6-26-55(27-7-44)77(69,70)57-30-22-53(23-31-57)75-51-18-14-49(15-19-51)63(3,50-16-20-52(21-17-50)76-54-24-32-58(33-25-54)78(71,72)56-28-8-45(2)9-29-56)37-34-61(67)74-41-40-66-38-35-46(36-39-66)42-60(65-4)48-12-10-47(11-13-48)59(43-64)62(68)73-5/h6-33,35-36,38-39,42,59H,34,37,40-41H2,1-3,5H3/q+1/b60-42-
InChIKeyXYWKMHJNQFNNAR-WFZVXOFPSA-N
MW1077.27 g/mol
LogP12.37
Rot. Bonds20

About 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate

2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate (PubChem CID 89077211) has the molecular formula C63H54N3O10S2+ and a molecular weight of 1077.27 g/mol. Its IUPAC name is 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate.

Molecular Properties

Compound Name2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
PubChem CID89077211
Molecular FormulaC63H54N3O10S2+
Molecular Weight1077.27 g/mol
Exact Mass1076.32
IUPAC Name2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
SMILES[C-]#[N+]/C(=C\c1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1
InChIInChI=1S/C63H54N3O10S2/c1-44-6-26-55(27-7-44)77(69,70)57-30-22-53(23-31-57)75-51-18-14-49(15-19-51)63(3,50-16-20-52(21-17-50)76-54-24-32-58(33-25-54)78(71,72)56-28-8-45(2)9-29-56)37-34-61(67)74-41-40-66-38-35-46(36-39-66)42-60(65-4)48-12-10-47(11-13-48)59(43-64)62(68)73-5/h6-33,35-36,38-39,42,59H,34,37,40-41H2,1-3,5H3/q+1/b60-42-
InChIKeyXYWKMHJNQFNNAR-WFZVXOFPSA-N
XLogP12.37
TPSA171.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.27
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
The IUPAC name of 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate (CID 89077211) is 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate.
What is the SMILES notation for 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
The canonical SMILES for 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate is [C-]#[N+]/C(=C\c1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1.
What is the InChIKey of 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
The InChIKey is XYWKMHJNQFNNAR-WFZVXOFPSA-N. The full InChI is InChI=1S/C63H54N3O10S2/c1-44-6-26-55(27-7-44)77(69,70)57-30-22-53(23-31-57)75-51-18-14-49(15-19-51)63(3,50-16-20-52(21-17-50)76-54-24-32-58(33-25-54)78(71,72)56-28-8-45(2)9-29-56)37-34-61(67)74-41-40-66-38-35-46(36-39-66)42-60(65-4)48-12-10-47(11-13-48)59(43-64)62(68)73-5/h6-33,35-36,38-39,42,59H,34,37,40-41H2,1-3,5H3/q+1/b60-42-.
What are the key properties of 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate has a molecular weight of 1077.27 g/mol, XLogP of 12.37, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate is sourced from PubChem (CID 89077211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).