[7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid

C10H24N4O12S4 — CID 54325890

IUPAC[7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid
SMILESO=S(=O)(O)C(N1CCNCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCNCC1)S(=O)(=O)O
InChIInChI=1S/C10H24N4O12S4/c15-27(16,17)9(28(18,19)20)13-5-1-11-2-6-14(8-4-12-3-7-13)10(29(21,22)23)30(24,25)26/h9-12H,1-8H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeySUXBGFFFVCDRJO-UHFFFAOYSA-N
MW520.59 g/mol
LogP-4.10
Rot. Bonds6

About [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid

[7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid (PubChem CID 54325890) has the molecular formula C10H24N4O12S4 and a molecular weight of 520.59 g/mol. Its IUPAC name is [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid.

Molecular Properties

Compound Name[7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid
PubChem CID54325890
Molecular FormulaC10H24N4O12S4
Molecular Weight520.59 g/mol
Exact Mass520.03
IUPAC Name[7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid
SMILESO=S(=O)(O)C(N1CCNCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCNCC1)S(=O)(=O)O
InChIInChI=1S/C10H24N4O12S4/c15-27(16,17)9(28(18,19)20)13-5-1-11-2-6-14(8-4-12-3-7-13)10(29(21,22)23)30(24,25)26/h9-12H,1-8H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeySUXBGFFFVCDRJO-UHFFFAOYSA-N
XLogP-4.10
TPSA248.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 5-4.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid?
The IUPAC name of [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid (CID 54325890) is [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid.
What is the SMILES notation for [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid?
The canonical SMILES for [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid is O=S(=O)(O)C(N1CCNCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCNCC1)S(=O)(=O)O.
What is the InChIKey of [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid?
The InChIKey is SUXBGFFFVCDRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4O12S4/c15-27(16,17)9(28(18,19)20)13-5-1-11-2-6-14(8-4-12-3-7-13)10(29(21,22)23)30(24,25)26/h9-12H,1-8H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid?
[7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid has a molecular weight of 520.59 g/mol, XLogP of -4.10, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(disulfomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methanedisulfonic acid is sourced from PubChem (CID 54325890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).