ethane-1,2-diamine;tetrakis(methanedisulfonic acid)

C6H24N2O24S8 — CID 22492729

IUPACethane-1,2-diamine;tetrakis(methanedisulfonic acid)
SMILESNCCN.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/C2H8N2.4CH4O6S2/c3-1-2-4;4*2-8(3,4)1-9(5,6)7/h1-4H2;4*1H2,(H,2,3,4)(H,5,6,7)
InChIKeyXRSPRVQQMZRFPC-UHFFFAOYSA-N
MW764.78 g/mol
LogP-6.22
Rot. Bonds9

About ethane-1,2-diamine;tetrakis(methanedisulfonic acid)

ethane-1,2-diamine;tetrakis(methanedisulfonic acid) (PubChem CID 22492729) has the molecular formula C6H24N2O24S8 and a molecular weight of 764.78 g/mol. Its IUPAC name is ethane-1,2-diamine;tetrakis(methanedisulfonic acid).

Molecular Properties

Compound Nameethane-1,2-diamine;tetrakis(methanedisulfonic acid)
PubChem CID22492729
Molecular FormulaC6H24N2O24S8
Molecular Weight764.78 g/mol
Exact Mass763.85
IUPAC Nameethane-1,2-diamine;tetrakis(methanedisulfonic acid)
SMILESNCCN.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/C2H8N2.4CH4O6S2/c3-1-2-4;4*2-8(3,4)1-9(5,6)7/h1-4H2;4*1H2,(H,2,3,4)(H,5,6,7)
InChIKeyXRSPRVQQMZRFPC-UHFFFAOYSA-N
XLogP-6.22
TPSA487.00 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.78
LogP ≤ 5-6.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethane-1,2-diamine;tetrakis(methanedisulfonic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;tetrakis(methanedisulfonic acid)?
The IUPAC name of ethane-1,2-diamine;tetrakis(methanedisulfonic acid) (CID 22492729) is ethane-1,2-diamine;tetrakis(methanedisulfonic acid).
What is the SMILES notation for ethane-1,2-diamine;tetrakis(methanedisulfonic acid)?
The canonical SMILES for ethane-1,2-diamine;tetrakis(methanedisulfonic acid) is NCCN.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O.O=S(=O)(O)CS(=O)(=O)O.
What is the InChIKey of ethane-1,2-diamine;tetrakis(methanedisulfonic acid)?
The InChIKey is XRSPRVQQMZRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8N2.4CH4O6S2/c3-1-2-4;4*2-8(3,4)1-9(5,6)7/h1-4H2;4*1H2,(H,2,3,4)(H,5,6,7).
What are the key properties of ethane-1,2-diamine;tetrakis(methanedisulfonic acid)?
ethane-1,2-diamine;tetrakis(methanedisulfonic acid) has a molecular weight of 764.78 g/mol, XLogP of -6.22, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;tetrakis(methanedisulfonic acid) is sourced from PubChem (CID 22492729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).