2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate

C12H27N3O12S3 — CID 89332996

IUPAC2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCN1CCN(CCOS(=O)(=O)O)CCN(CCOS(=O)(=O)O)CC1
InChIInChI=1S/C12H27N3O12S3/c16-28(17,18)25-10-7-13-1-2-14(8-11-26-29(19,20)21)5-6-15(4-3-13)9-12-27-30(22,23)24/h1-12H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyXCUJLGUSKSLPHJ-UHFFFAOYSA-N
MW501.56 g/mol
LogP-2.64
Rot. Bonds12

About 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate

2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate (PubChem CID 89332996) has the molecular formula C12H27N3O12S3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate
PubChem CID89332996
Molecular FormulaC12H27N3O12S3
Molecular Weight501.56 g/mol
Exact Mass501.08
IUPAC Name2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCN1CCN(CCOS(=O)(=O)O)CCN(CCOS(=O)(=O)O)CC1
InChIInChI=1S/C12H27N3O12S3/c16-28(17,18)25-10-7-13-1-2-14(8-11-26-29(19,20)21)5-6-15(4-3-13)9-12-27-30(22,23)24/h1-12H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyXCUJLGUSKSLPHJ-UHFFFAOYSA-N
XLogP-2.64
TPSA200.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 5-2.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-ylpropyl hydrogen sulfate
CID 56993472
2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
CID 91431327
1-butylpiperidine;propyl hydrogen sulfate
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2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate
CID 89034076
CID 88531629
CID 88531629
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethanol
CID 62994663
1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
CID 170842152
hydroxy-oxo-(10-piperidin-1-yldecoxy)-sulfanylidene-λ6-sulfane
CID 150063796
methanamine;propyl hydrogen sulfate
CID 174898654
2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid
CID 90481817
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate?
The IUPAC name of 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate (CID 89332996) is 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate is O=S(=O)(O)OCCN1CCN(CCOS(=O)(=O)O)CCN(CCOS(=O)(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate?
The InChIKey is XCUJLGUSKSLPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O12S3/c16-28(17,18)25-10-7-13-1-2-14(8-11-26-29(19,20)21)5-6-15(4-3-13)9-12-27-30(22,23)24/h1-12H2,(H,16,17,18)(H,19,20,21)(H,22,23,24).
What are the key properties of 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate?
2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate has a molecular weight of 501.56 g/mol, XLogP of -2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate is sourced from PubChem (CID 89332996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).