hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide

C10H26I3N3O6S2 — CID 173343848

IUPAChydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide
SMILESI.I.O=S(=O)(O)C(N1CCCNCCCNCCC1)S(=O)(=O)O.[H+].[I-]
InChIInChI=1S/C10H23N3O6S2.3HI/c14-20(15,16)10(21(17,18)19)13-8-2-6-11-4-1-5-12-7-3-9-13;;;/h10-12H,1-9H2,(H,14,15,16)(H,17,18,19);3*1H
InChIKeyVPUMPAURBUVLGR-UHFFFAOYSA-N
MW729.18 g/mol
LogP-2.94
Rot. Bonds3

About hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide

hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide (PubChem CID 173343848) has the molecular formula C10H26I3N3O6S2 and a molecular weight of 729.18 g/mol. Its IUPAC name is hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide.

Molecular Properties

Compound Namehydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide
PubChem CID173343848
Molecular FormulaC10H26I3N3O6S2
Molecular Weight729.18 g/mol
Exact Mass728.84
IUPAC Namehydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide
SMILESI.I.O=S(=O)(O)C(N1CCCNCCCNCCC1)S(=O)(=O)O.[H+].[I-]
InChIInChI=1S/C10H23N3O6S2.3HI/c14-20(15,16)10(21(17,18)19)13-8-2-6-11-4-1-5-12-7-3-9-13;;;/h10-12H,1-9H2,(H,14,15,16)(H,17,18,19);3*1H
InChIKeyVPUMPAURBUVLGR-UHFFFAOYSA-N
XLogP-2.94
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.18
LogP ≤ 5-2.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide?
The IUPAC name of hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide (CID 173343848) is hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide.
What is the SMILES notation for hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide?
The canonical SMILES for hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide is I.I.O=S(=O)(O)C(N1CCCNCCCNCCC1)S(=O)(=O)O.[H+].[I-].
What is the InChIKey of hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide?
The InChIKey is VPUMPAURBUVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O6S2.3HI/c14-20(15,16)10(21(17,18)19)13-8-2-6-11-4-1-5-12-7-3-9-13;;;/h10-12H,1-9H2,(H,14,15,16)(H,17,18,19);3*1H.
What are the key properties of hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide?
hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide has a molecular weight of 729.18 g/mol, XLogP of -2.94, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;1,5,9-triazacyclododec-1-ylmethanedisulfonic acid;iodide;dihydroiodide is sourced from PubChem (CID 173343848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).