3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid

C34H32N4O10S2 — CID 74062061

IUPAC3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid
SMILES[C-]#[N+]C(C#N)=c1cc(OCCOCCC(c2ccccc2)S(=O)(=O)O)c(=C(C#N)[N+]#[C-])cc1OCCOCCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C34H32N4O10S2/c1-37-29(23-35)27-21-32(48-20-18-46-16-14-34(50(42,43)44)26-11-7-4-8-12-26)28(30(24-36)38-2)22-31(27)47-19-17-45-15-13-33(49(39,40)41)25-9-5-3-6-10-25/h3-12,21-22,33-34H,13-20H2,(H,39,40,41)(H,42,43,44)
InChIKeyKEVVOOINSFDSRW-UHFFFAOYSA-N
MW720.78 g/mol
LogP3.62
Rot. Bonds18

About 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid

3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid (PubChem CID 74062061) has the molecular formula C34H32N4O10S2 and a molecular weight of 720.78 g/mol. Its IUPAC name is 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid
PubChem CID74062061
Molecular FormulaC34H32N4O10S2
Molecular Weight720.78 g/mol
Exact Mass720.16
IUPAC Name3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid
SMILES[C-]#[N+]C(C#N)=c1cc(OCCOCCC(c2ccccc2)S(=O)(=O)O)c(=C(C#N)[N+]#[C-])cc1OCCOCCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C34H32N4O10S2/c1-37-29(23-35)27-21-32(48-20-18-46-16-14-34(50(42,43)44)26-11-7-4-8-12-26)28(30(24-36)38-2)22-31(27)47-19-17-45-15-13-33(49(39,40)41)25-9-5-3-6-10-25/h3-12,21-22,33-34H,13-20H2,(H,39,40,41)(H,42,43,44)
InChIKeyKEVVOOINSFDSRW-UHFFFAOYSA-N
XLogP3.62
TPSA201.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate
CID 59032493
2-benzyl-4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-methyl-4-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]butane-1-sulfonic acid
CID 59032516
3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid
CID 59032505
2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid
CID 76790728
3-ethoxy-1-phenylpropane-1-sulfonic acid
CID 88640689
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
CID 87974912
CID 87974912
(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
CID 129359835
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid?
The IUPAC name of 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid (CID 74062061) is 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid?
The canonical SMILES for 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid is [C-]#[N+]C(C#N)=c1cc(OCCOCCC(c2ccccc2)S(=O)(=O)O)c(=C(C#N)[N+]#[C-])cc1OCCOCCC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid?
The InChIKey is KEVVOOINSFDSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O10S2/c1-37-29(23-35)27-21-32(48-20-18-46-16-14-34(50(42,43)44)26-11-7-4-8-12-26)28(30(24-36)38-2)22-31(27)47-19-17-45-15-13-33(49(39,40)41)25-9-5-3-6-10-25/h3-12,21-22,33-34H,13-20H2,(H,39,40,41)(H,42,43,44).
What are the key properties of 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid?
3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid has a molecular weight of 720.78 g/mol, XLogP of 3.62, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 74062061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).