5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

C11H18N6O4S — CID 168604650

IUPAC5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESNC(N)=N/C(N)=N/c1ccc(CNCCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H18N6O4S/c12-10(13)17-11(14)16-8-2-1-7(6-15-3-4-18)9(5-8)22(19,20)21/h1-2,5,15,18H,3-4,6H2,(H,19,20,21)(H6,12,13,14,16,17)
InChIKeyKIDPZTOVCFVNSK-UHFFFAOYSA-N
MW330.37 g/mol
LogP-1.77
Rot. Bonds6

About 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (PubChem CID 168604650) has the molecular formula C11H18N6O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
PubChem CID168604650
Molecular FormulaC11H18N6O4S
Molecular Weight330.37 g/mol
Exact Mass330.11
IUPAC Name5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESNC(N)=N/C(N)=N/c1ccc(CNCCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H18N6O4S/c12-10(13)17-11(14)16-8-2-1-7(6-15-3-4-18)9(5-8)22(19,20)21/h1-2,5,15,18H,3-4,6H2,(H,19,20,21)(H6,12,13,14,16,17)
InChIKeyKIDPZTOVCFVNSK-UHFFFAOYSA-N
XLogP-1.77
TPSA189.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (CID 168604650) is 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is NC(N)=N/C(N)=N/c1ccc(CNCCO)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The InChIKey is KIDPZTOVCFVNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O4S/c12-10(13)17-11(14)16-8-2-1-7(6-15-3-4-18)9(5-8)22(19,20)21/h1-2,5,15,18H,3-4,6H2,(H,19,20,21)(H6,12,13,14,16,17).
What are the key properties of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid has a molecular weight of 330.37 g/mol, XLogP of -1.77, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 168604650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).