3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid

C14H14N2O6S2 — CID 87084390

IUPAC3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid
SMILES[H]/N=C1/C=C(S(=O)(=O)O)C(C=CC2=CC/C(=N\[H])C=C2S(=O)(=O)O)=CC1
InChIInChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-4,7-8,15-16H,5-6H2,(H,17,18,19)(H,20,21,22)/b2-1?,15-11+,16-12+
InChIKeyGKKNEKVULOHQIB-SXNNLGMUSA-N
MW370.41 g/mol
LogP1.79
Rot. Bonds4

About 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid

3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 87084390) has the molecular formula C14H14N2O6S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid
PubChem CID87084390
Molecular FormulaC14H14N2O6S2
Molecular Weight370.41 g/mol
Exact Mass370.03
IUPAC Name3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid
SMILES[H]/N=C1/C=C(S(=O)(=O)O)C(C=CC2=CC/C(=N\[H])C=C2S(=O)(=O)O)=CC1
InChIInChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-4,7-8,15-16H,5-6H2,(H,17,18,19)(H,20,21,22)/b2-1?,15-11+,16-12+
InChIKeyGKKNEKVULOHQIB-SXNNLGMUSA-N
XLogP1.79
TPSA156.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid (CID 87084390) is 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid is [H]/N=C1/C=C(S(=O)(=O)O)C(C=CC2=CC/C(=N\[H])C=C2S(=O)(=O)O)=CC1.
What is the InChIKey of 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is GKKNEKVULOHQIB-SXNNLGMUSA-N. The full InChI is InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-4,7-8,15-16H,5-6H2,(H,17,18,19)(H,20,21,22)/b2-1?,15-11+,16-12+.
What are the key properties of 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid?
3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 370.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-6-[2-(4-imino-6-sulfocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 87084390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).