1,5,9-triazacyclododec-1-ylmethanedisulfonic acid

C10H23N3O6S2 — CID 19930393

IUPAC1,5,9-triazacyclododec-1-ylmethanedisulfonic acid
SMILESO=S(=O)(O)C(N1CCCNCCCNCCC1)S(=O)(=O)O
InChIInChI=1S/C10H23N3O6S2/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)
InChIKeyHKRWVMUPHGCHGP-UHFFFAOYSA-N
MW345.44 g/mol
LogP-1.29
Rot. Bonds3

About 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid

1,5,9-triazacyclododec-1-ylmethanedisulfonic acid (PubChem CID 19930393) has the molecular formula C10H23N3O6S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid.

Molecular Properties

Compound Name1,5,9-triazacyclododec-1-ylmethanedisulfonic acid
PubChem CID19930393
Molecular FormulaC10H23N3O6S2
Molecular Weight345.44 g/mol
Exact Mass345.10
IUPAC Name1,5,9-triazacyclododec-1-ylmethanedisulfonic acid
SMILESO=S(=O)(O)C(N1CCCNCCCNCCC1)S(=O)(=O)O
InChIInChI=1S/C10H23N3O6S2/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)
InChIKeyHKRWVMUPHGCHGP-UHFFFAOYSA-N
XLogP-1.29
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid?
The IUPAC name of 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid (CID 19930393) is 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid.
What is the SMILES notation for 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid?
The canonical SMILES for 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid is O=S(=O)(O)C(N1CCCNCCCNCCC1)S(=O)(=O)O.
What is the InChIKey of 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid?
The InChIKey is HKRWVMUPHGCHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O6S2/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).
What are the key properties of 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid?
1,5,9-triazacyclododec-1-ylmethanedisulfonic acid has a molecular weight of 345.44 g/mol, XLogP of -1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-triazacyclododec-1-ylmethanedisulfonic acid is sourced from PubChem (CID 19930393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).