2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid

C12H12N4O6S2 — CID 90429812

IUPAC2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid
SMILESC=C1C=C(N)N=CN=C1Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C12H12N4O6S2/c1-7-4-11(13)14-6-15-12(7)16-9-5-8(23(17,18)19)2-3-10(9)24(20,21)22/h2-6H,1,13H2,(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyNGLMRAASZYCRAY-UHFFFAOYSA-N
MW372.38 g/mol
LogP0.39
Rot. Bonds3

About 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid

2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid (PubChem CID 90429812) has the molecular formula C12H12N4O6S2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid
PubChem CID90429812
Molecular FormulaC12H12N4O6S2
Molecular Weight372.38 g/mol
Exact Mass372.02
IUPAC Name2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid
SMILESC=C1C=C(N)N=CN=C1Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C12H12N4O6S2/c1-7-4-11(13)14-6-15-12(7)16-9-5-8(23(17,18)19)2-3-10(9)24(20,21)22/h2-6H,1,13H2,(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyNGLMRAASZYCRAY-UHFFFAOYSA-N
XLogP0.39
TPSA171.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid (CID 90429812) is 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid is C=C1C=C(N)N=CN=C1Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid?
The InChIKey is NGLMRAASZYCRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6S2/c1-7-4-11(13)14-6-15-12(7)16-9-5-8(23(17,18)19)2-3-10(9)24(20,21)22/h2-6H,1,13H2,(H,14,15,16)(H,17,18,19)(H,20,21,22).
What are the key properties of 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid?
2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid has a molecular weight of 372.38 g/mol, XLogP of 0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 90429812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).