[2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid

C8H21N3O24S8 — CID 18417942

IUPAC[2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid
SMILESO=S(=O)(O)C(N(CCNCCN(C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H21N3O24S8/c12-36(13,14)5(37(15,16)17)10(6(38(18,19)20)39(21,22)23)3-1-9-2-4-11(7(40(24,25)26)41(27,28)29)8(42(30,31)32)43(33,34)35/h5-9H,1-4H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyOPVGSPXPEMDVJN-UHFFFAOYSA-N
MW799.79 g/mol
LogP-6.58
Rot. Bonds18

About [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid

[2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid (PubChem CID 18417942) has the molecular formula C8H21N3O24S8 and a molecular weight of 799.79 g/mol. Its IUPAC name is [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid.

Molecular Properties

Compound Name[2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid
PubChem CID18417942
Molecular FormulaC8H21N3O24S8
Molecular Weight799.79 g/mol
Exact Mass798.83
IUPAC Name[2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid
SMILESO=S(=O)(O)C(N(CCNCCN(C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H21N3O24S8/c12-36(13,14)5(37(15,16)17)10(6(38(18,19)20)39(21,22)23)3-1-9-2-4-11(7(40(24,25)26)41(27,28)29)8(42(30,31)32)43(33,34)35/h5-9H,1-4H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyOPVGSPXPEMDVJN-UHFFFAOYSA-N
XLogP-6.58
TPSA453.47 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.79
LogP ≤ 5-6.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

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CID 62228638
5-[2-[di(propan-2-yl)amino]ethylamino]pentanamide
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4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbutan-2-ol
CID 79361244
3-[2-[di(propan-2-yl)amino]ethylamino]-2-methylpropanoic acid
CID 43538375
N-butyl-2-[2-[di(propan-2-yl)amino]ethylamino]acetamide
CID 60672606
N-(3-fluoropropyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 81106048
acetic acid;1-[2-(2-aminoethylamino)ethyl-(1-hydroxyethyl)amino]ethanol
CID 19091199
1-aminopropane-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
CID 174735970
1-[2-(2-aminoethylamino)ethyl-(1-hydroxypropyl)amino]propan-1-ol
CID 23036601
N-(2-methylprop-2-enyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 60690147
4-[3-[methyl(propan-2-yl)amino]propylamino]butan-1-ol
CID 106045730
N'-(2-aminoethyl)ethane-1,2-diamine;copper;sulfuric acid
CID 175486364

Frequently Asked Questions

What is the IUPAC name of [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid?
The IUPAC name of [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid (CID 18417942) is [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid.
What is the SMILES notation for [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid?
The canonical SMILES for [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid is O=S(=O)(O)C(N(CCNCCN(C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid?
The InChIKey is OPVGSPXPEMDVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3O24S8/c12-36(13,14)5(37(15,16)17)10(6(38(18,19)20)39(21,22)23)3-1-9-2-4-11(7(40(24,25)26)41(27,28)29)8(42(30,31)32)43(33,34)35/h5-9H,1-4H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35).
What are the key properties of [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid?
[2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid has a molecular weight of 799.79 g/mol, XLogP of -6.58, 18 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid is sourced from PubChem (CID 18417942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).