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

C38H40N4O7S — CID 59032516

IUPAC2-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
SMILES[C-]#[N+]/C(C#N)=c1/cc(OCCOCCC(Cc2ccccc2)CS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCOCCC(C)Cc1ccccc1
InChIInChI=1S/C38H40N4O7S/c1-29(22-30-10-6-4-7-11-30)14-16-46-18-20-48-37-24-34(36(27-40)42-3)38(25-33(37)35(26-39)41-2)49-21-19-47-17-15-32(28-50(43,44)45)23-31-12-8-5-9-13-31/h4-13,24-25,29,32H,14-23,28H2,1H3,(H,43,44,45)/b35-33-,36-34+
InChIKeyJVJRXGSGWFKPGL-FFROBNHHSA-N
MW696.83 g/mol
LogP4.99
Rot. Bonds20

About 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

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 (PubChem CID 59032516) has the molecular formula C38H40N4O7S and a molecular weight of 696.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59032516
Molecular FormulaC38H40N4O7S
Molecular Weight696.83 g/mol
Exact Mass696.26
IUPAC Name2-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
SMILES[C-]#[N+]/C(C#N)=c1/cc(OCCOCCC(Cc2ccccc2)CS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCOCCC(C)Cc1ccccc1
InChIInChI=1S/C38H40N4O7S/c1-29(22-30-10-6-4-7-11-30)14-16-46-18-20-48-37-24-34(36(27-40)42-3)38(25-33(37)35(26-39)41-2)49-21-19-47-17-15-32(28-50(43,44)45)23-31-12-8-5-9-13-31/h4-13,24-25,29,32H,14-23,28H2,1H3,(H,43,44,45)/b35-33-,36-34+
InChIKeyJVJRXGSGWFKPGL-FFROBNHHSA-N
XLogP4.99
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.83
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
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
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
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
[(2S)-4-methoxy-2-methylbutyl]benzene
CID 70313401
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
CID 115037807
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
2-hydroxy-3-phenylpropane-1-sulfonic acid
CID 115029572
(3-methyl-4-phenylbutoxy)-di(propan-2-yl)silane
CID 174463599
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=c1/cc(OCCOCCC(Cc2ccccc2)CS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCOCCC(C)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JVJRXGSGWFKPGL-FFROBNHHSA-N. The full InChI is InChI=1S/C38H40N4O7S/c1-29(22-30-10-6-4-7-11-30)14-16-46-18-20-48-37-24-34(36(27-40)42-3)38(25-33(37)35(26-39)41-2)49-21-19-47-17-15-32(28-50(43,44)45)23-31-12-8-5-9-13-31/h4-13,24-25,29,32H,14-23,28H2,1H3,(H,43,44,45)/b35-33-,36-34+.
What are the key properties of 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?
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 has a molecular weight of 696.83 g/mol, XLogP of 4.99, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59032516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).