2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid

C9H13N5O4S — CID 168605804

IUPAC2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=C(\N)N=C(N)N)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H13N5O4S/c1-18-5-2-3-6(7(4-5)19(15,16)17)13-9(12)14-8(10)11/h2-4H,1H3,(H,15,16,17)(H6,10,11,12,13,14)
InChIKeyZEYBZBDIFPRCGK-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.84
Rot. Bonds3

About 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid

2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid (PubChem CID 168605804) has the molecular formula C9H13N5O4S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid
PubChem CID168605804
Molecular FormulaC9H13N5O4S
Molecular Weight287.30 g/mol
Exact Mass287.07
IUPAC Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=C(\N)N=C(N)N)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H13N5O4S/c1-18-5-2-3-6(7(4-5)19(15,16)17)13-9(12)14-8(10)11/h2-4H,1H3,(H,15,16,17)(H6,10,11,12,13,14)
InChIKeyZEYBZBDIFPRCGK-UHFFFAOYSA-N
XLogP-0.84
TPSA166.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-(2,5-dimethoxyphenyl)guanidine
CID 2968809
N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methoxyphenyl]-2-methoxyacetamide
CID 168602319
2-(2,5-dimethoxyphenyl)guanidine;methanesulfonic acid
CID 72716226
2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168605908
1-(diaminomethylidene)-2-[2-(4-methoxyphenoxy)phenyl]guanidine
CID 168602521
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
CID 2730282
1-(diaminomethylidene)-2-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]guanidine
CID 168603610
1-(diaminomethylidene)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]guanidine
CID 168602860
2-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836011
2-(4-methoxy-2-methylphenyl)-1-methylideneguanidine
CID 89470377
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid?
The IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid (CID 168605804) is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid?
The canonical SMILES for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid is COc1ccc(/N=C(\N)N=C(N)N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid?
The InChIKey is ZEYBZBDIFPRCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4S/c1-18-5-2-3-6(7(4-5)19(15,16)17)13-9(12)14-8(10)11/h2-4H,1H3,(H,15,16,17)(H6,10,11,12,13,14).
What are the key properties of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid?
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid has a molecular weight of 287.30 g/mol, XLogP of -0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 168605804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).