imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium

C14H12N6O6S2+2 — CID 155420692

IUPACimino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium
SMILESN=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H10N6O6S2/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26/h1-8,15-16H/p+2
InChIKeyKXFOORVKISEVNW-UHFFFAOYSA-P
MW424.42 g/mol
LogP2.71
Rot. Bonds6

About imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium

imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium (PubChem CID 155420692) has the molecular formula C14H12N6O6S2+2 and a molecular weight of 424.42 g/mol. Its IUPAC name is imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium.

Molecular Properties

Compound Nameimino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium
PubChem CID155420692
Molecular FormulaC14H12N6O6S2+2
Molecular Weight424.42 g/mol
Exact Mass424.02
IUPAC Nameimino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium
SMILESN=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H10N6O6S2/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26/h1-8,15-16H/p+2
InChIKeyKXFOORVKISEVNW-UHFFFAOYSA-P
XLogP2.71
TPSA209.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 162135008
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
CID 170265359
CID 170839770
CID 170839770
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
CID 131878573
CID 131878573
5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid
CID 162699854

Frequently Asked Questions

What is the IUPAC name of imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium?
The IUPAC name of imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium (CID 155420692) is imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium.
What is the SMILES notation for imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium?
The canonical SMILES for imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium is N=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium?
The InChIKey is KXFOORVKISEVNW-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H10N6O6S2/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26/h1-8,15-16H/p+2.
What are the key properties of imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium?
imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium has a molecular weight of 424.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium is sourced from PubChem (CID 155420692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).