2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate

C15H10N4O6S — CID 59032528

IUPAC2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate
SMILES[C-]#[N+]/C(C#N)=c1/cc(OCCOS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OC
InChIInChI=1S/C15H10N4O6S/c1-18-12(8-16)10-7-15(24-4-5-25-26(20,21)22)11(6-14(10)23-3)13(9-17)19-2/h6-7H,4-5H2,3H3,(H,20,21,22)/b12-10-,13-11+
InChIKeyJUCSFLYKGOZKFP-PJABCKPXSA-N
MW374.33 g/mol
LogP-0.00
Rot. Bonds6

About 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate

2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate (PubChem CID 59032528) has the molecular formula C15H10N4O6S and a molecular weight of 374.33 g/mol. Its IUPAC name is 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate
PubChem CID59032528
Molecular FormulaC15H10N4O6S
Molecular Weight374.33 g/mol
Exact Mass374.03
IUPAC Name2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate
SMILES[C-]#[N+]/C(C#N)=c1/cc(OCCOS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OC
InChIInChI=1S/C15H10N4O6S/c1-18-12(8-16)10-7-15(24-4-5-25-26(20,21)22)11(6-14(10)23-3)13(9-17)19-2/h6-7H,4-5H2,3H3,(H,20,21,22)/b12-10-,13-11+
InChIKeyJUCSFLYKGOZKFP-PJABCKPXSA-N
XLogP-0.00
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(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-[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
2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid
CID 76790728
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
2-[4-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[4-[2-(trihydroxy-λ4-sulfanyl)benzoyl]oxybutoxy]cyclohexa-1,4-dien-1-yl]oxybutoxycarbonyl]benzenesulfonic acid
CID 59032565
2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 22090418
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-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
CID 88758775
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
CID 91360502
(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59650221
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate?
The IUPAC name of 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate (CID 59032528) is 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate.
What is the SMILES notation for 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate?
The canonical SMILES for 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate is [C-]#[N+]/C(C#N)=c1/cc(OCCOS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OC.
What is the InChIKey of 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate?
The InChIKey is JUCSFLYKGOZKFP-PJABCKPXSA-N. The full InChI is InChI=1S/C15H10N4O6S/c1-18-12(8-16)10-7-15(24-4-5-25-26(20,21)22)11(6-14(10)23-3)13(9-17)19-2/h6-7H,4-5H2,3H3,(H,20,21,22)/b12-10-,13-11+.
What are the key properties of 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate?
2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate has a molecular weight of 374.33 g/mol, XLogP of -0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate is sourced from PubChem (CID 59032528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).