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

C61H50N3O10S2+ — CID 91167684

IUPAC2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
SMILES[C-]#[N+]C(=Cc1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1
InChIInChI=1S/C61H50N3O10S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3/h4-33,35-36,38-39,42,57H,34,37,40-41H2,1,3H3/q+1
InChIKeyPODBKOBHAQPTPA-UHFFFAOYSA-N
MW1049.22 g/mol
LogP11.75
Rot. Bonds20

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

2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate (PubChem CID 91167684) has the molecular formula C61H50N3O10S2+ and a molecular weight of 1049.22 g/mol. Its IUPAC name is 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate.

Molecular Properties

Compound Name2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
PubChem CID91167684
Molecular FormulaC61H50N3O10S2+
Molecular Weight1049.22 g/mol
Exact Mass1048.29
IUPAC Name2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
SMILES[C-]#[N+]C(=Cc1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1
InChIInChI=1S/C61H50N3O10S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3/h4-33,35-36,38-39,42,57H,34,37,40-41H2,1,3H3/q+1
InChIKeyPODBKOBHAQPTPA-UHFFFAOYSA-N
XLogP11.75
TPSA171.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.22
LogP ≤ 511.75
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'}

Analyze 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate with MolForge

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Related Compounds

[4-[4-[4-(5-Ethyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-ethyl-2-pyridinyl)benzoate
CID 46494949
methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate
CID 58703883
methyl 4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[5-[2-[4-[(Z)-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethoxy]-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-5-oxopentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-oxo-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)amino]pentan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-4-(4-methoxyphenyl)pentanoate
CID 58703884
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-(benzenesulfonyl)phenoxy]phenyl]pentanoate
CID 89077207
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
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
Ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate
CID 139943895
[4-[4-[4-(5-Propyl-2-pyridinyl)benzoyl]oxyphenyl]sulfonylphenyl] 4-(5-propyl-2-pyridinyl)benzoate
CID 171983650

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
The IUPAC name of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate (CID 91167684) is 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate.
What is the SMILES notation for 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
The canonical SMILES for 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate is [C-]#[N+]C(=Cc1cc[n+](CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)cc1)c1ccc(C(C#N)C(=O)OC)cc1.
What is the InChIKey of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
The InChIKey is PODBKOBHAQPTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N3O10S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3/h4-33,35-36,38-39,42,57H,34,37,40-41H2,1,3H3/q+1.
What are the key properties of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate has a molecular weight of 1049.22 g/mol, XLogP of 11.75, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]-2-isocyanoethenyl]pyridin-1-ium-1-yl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate is sourced from PubChem (CID 91167684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).