2-[2-(N-phenylanilino)ethyl]guanidine sulfate

C15H18N4O4S-2 — CID 6366867

IUPAC2-[2-(N-phenylanilino)ethyl]guanidine sulfate
SMILESNC(N)=NCCN(c1ccccc1)c1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C15H18N4.H2O4S/c16-15(17)18-11-12-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10H,11-12H2,(H4,16,17,18);(H2,1,2,3,4)/p-2
InChIKeyBGBPDQQVUQCXBO-UHFFFAOYSA-L
MW350.40 g/mol
LogP0.76
Rot. Bonds5

About 2-[2-(N-phenylanilino)ethyl]guanidine sulfate

2-[2-(N-phenylanilino)ethyl]guanidine sulfate (PubChem CID 6366867) has the molecular formula C15H18N4O4S-2 and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[2-(N-phenylanilino)ethyl]guanidine sulfate.

Molecular Properties

Compound Name2-[2-(N-phenylanilino)ethyl]guanidine sulfate
PubChem CID6366867
Molecular FormulaC15H18N4O4S-2
Molecular Weight350.40 g/mol
Exact Mass350.11
IUPAC Name2-[2-(N-phenylanilino)ethyl]guanidine sulfate
SMILESNC(N)=NCCN(c1ccccc1)c1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C15H18N4.H2O4S/c16-15(17)18-11-12-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10H,11-12H2,(H4,16,17,18);(H2,1,2,3,4)/p-2
InChIKeyBGBPDQQVUQCXBO-UHFFFAOYSA-L
XLogP0.76
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-phenylanilino)ethyl]guanidine sulfate?
The IUPAC name of 2-[2-(N-phenylanilino)ethyl]guanidine sulfate (CID 6366867) is 2-[2-(N-phenylanilino)ethyl]guanidine sulfate.
What is the SMILES notation for 2-[2-(N-phenylanilino)ethyl]guanidine sulfate?
The canonical SMILES for 2-[2-(N-phenylanilino)ethyl]guanidine sulfate is NC(N)=NCCN(c1ccccc1)c1ccccc1.O=S(=O)([O-])[O-].
What is the InChIKey of 2-[2-(N-phenylanilino)ethyl]guanidine sulfate?
The InChIKey is BGBPDQQVUQCXBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H18N4.H2O4S/c16-15(17)18-11-12-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10H,11-12H2,(H4,16,17,18);(H2,1,2,3,4)/p-2.
What are the key properties of 2-[2-(N-phenylanilino)ethyl]guanidine sulfate?
2-[2-(N-phenylanilino)ethyl]guanidine sulfate has a molecular weight of 350.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-phenylanilino)ethyl]guanidine sulfate is sourced from PubChem (CID 6366867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).