[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid

C11H25N3O12S4 — CID 19930380

IUPAC[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid
SMILESO=S(=O)(O)C(N1CCCNCCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCC1)S(=O)(=O)O
InChIInChI=1S/C11H25N3O12S4/c15-27(16,17)10(28(18,19)20)13-6-1-4-12-5-2-7-14(9-3-8-13)11(29(21,22)23)30(24,25)26/h10-12H,1-9H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyZFZQLDWTFOJKEW-UHFFFAOYSA-N
MW519.60 g/mol
LogP-2.52
Rot. Bonds6

About [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid

[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid (PubChem CID 19930380) has the molecular formula C11H25N3O12S4 and a molecular weight of 519.60 g/mol. Its IUPAC name is [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid.

Molecular Properties

Compound Name[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid
PubChem CID19930380
Molecular FormulaC11H25N3O12S4
Molecular Weight519.60 g/mol
Exact Mass519.03
IUPAC Name[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid
SMILESO=S(=O)(O)C(N1CCCNCCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCC1)S(=O)(=O)O
InChIInChI=1S/C11H25N3O12S4/c15-27(16,17)10(28(18,19)20)13-6-1-4-12-5-2-7-14(9-3-8-13)11(29(21,22)23)30(24,25)26/h10-12H,1-9H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyZFZQLDWTFOJKEW-UHFFFAOYSA-N
XLogP-2.52
TPSA235.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[Bis(disulfomethyl)amino]ethylamino]ethyl-(disulfomethyl)amino]methanedisulfonic acid
CID 18417942
1,5,9-Triazacyclododec-1-ylmethanedisulfonic acid
CID 19930393
3-(Diethylamino)propylsulfamoylmethanesulfonic acid
CID 21049568
[7-(Disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid
CID 54325890
2-[3-(3-Aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
CID 140581416
3-(Diethylamino)propylsulfamoylmethanesulfonic acid;methane
CID 160270462
Hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide
CID 173343848
Disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride
CID 173343860

Frequently Asked Questions

What is the IUPAC name of [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid?
The IUPAC name of [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid (CID 19930380) is [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid.
What is the SMILES notation for [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid?
The canonical SMILES for [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid is O=S(=O)(O)C(N1CCCNCCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCC1)S(=O)(=O)O.
What is the InChIKey of [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid?
The InChIKey is ZFZQLDWTFOJKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O12S4/c15-27(16,17)10(28(18,19)20)13-6-1-4-12-5-2-7-14(9-3-8-13)11(29(21,22)23)30(24,25)26/h10-12H,1-9H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid?
[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid has a molecular weight of 519.60 g/mol, XLogP of -2.52, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid is sourced from PubChem (CID 19930380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).