4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid

C14H24N2O8S2 — CID 139991690

IUPAC4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
SMILESNc1cc(N)c(OCCCCS(=O)(=O)O)c(OCCCCS(=O)(=O)O)c1
InChIInChI=1S/C14H24N2O8S2/c15-11-9-12(16)14(24-6-2-4-8-26(20,21)22)13(10-11)23-5-1-3-7-25(17,18)19/h9-10H,1-8,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyUVDYZBSEZZZRIC-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.94
Rot. Bonds12

About 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid

4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid (PubChem CID 139991690) has the molecular formula C14H24N2O8S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
PubChem CID139991690
Molecular FormulaC14H24N2O8S2
Molecular Weight412.49 g/mol
Exact Mass412.10
IUPAC Name4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
SMILESNc1cc(N)c(OCCCCS(=O)(=O)O)c(OCCCCS(=O)(=O)O)c1
InChIInChI=1S/C14H24N2O8S2/c15-11-9-12(16)14(24-6-2-4-8-26(20,21)22)13(10-11)23-5-1-3-7-25(17,18)19/h9-10H,1-8,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyUVDYZBSEZZZRIC-UHFFFAOYSA-N
XLogP0.94
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
CID 20545463
4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
CID 158743620
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 88995847
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
3,4,5-tris(3-aminopropoxy)aniline
CID 69014315
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256759
4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 139335910
3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 158164860
3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid
CID 10195848
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid (CID 139991690) is 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid is Nc1cc(N)c(OCCCCS(=O)(=O)O)c(OCCCCS(=O)(=O)O)c1.
What is the InChIKey of 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid?
The InChIKey is UVDYZBSEZZZRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O8S2/c15-11-9-12(16)14(24-6-2-4-8-26(20,21)22)13(10-11)23-5-1-3-7-25(17,18)19/h9-10H,1-8,15-16H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid?
4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid has a molecular weight of 412.49 g/mol, XLogP of 0.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid is sourced from PubChem (CID 139991690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).