disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride

C11H24ClN3Na2O12S4 — CID 173343860

IUPACdisodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride
SMILESCl.O=S(=O)([O-])C(N1CCCNCCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCC1)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H25N3O12S4.ClH.2Na/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);1H;;/q;;2*+1/p-2
InChIKeyMITAVVRZRDVTEG-UHFFFAOYSA-L
MW600.02 g/mol
LogP-8.77
Rot. Bonds6

About disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride

disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride (PubChem CID 173343860) has the molecular formula C11H24ClN3Na2O12S4 and a molecular weight of 600.02 g/mol. Its IUPAC name is disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride.

Molecular Properties

Compound Namedisodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride
PubChem CID173343860
Molecular FormulaC11H24ClN3Na2O12S4
Molecular Weight600.02 g/mol
Exact Mass598.97
IUPAC Namedisodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride
SMILESCl.O=S(=O)([O-])C(N1CCCNCCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCC1)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H25N3O12S4.ClH.2Na/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);1H;;/q;;2*+1/p-2
InChIKeyMITAVVRZRDVTEG-UHFFFAOYSA-L
XLogP-8.77
TPSA241.65 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.02
LogP ≤ 5-8.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride?
The IUPAC name of disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride (CID 173343860) is disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride.
What is the SMILES notation for disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride?
The canonical SMILES for disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride is Cl.O=S(=O)([O-])C(N1CCCNCCCN(C(S(=O)(=O)O)S(=O)(=O)O)CCC1)S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride?
The InChIKey is MITAVVRZRDVTEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H25N3O12S4.ClH.2Na/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);1H;;/q;;2*+1/p-2.
What are the key properties of disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride?
disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride has a molecular weight of 600.02 g/mol, XLogP of -8.77, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate;hydrochloride is sourced from PubChem (CID 173343860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).