1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane

C17H38N4S3 — CID 170901148

IUPAC1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane
SMILESCSCCN1CCNCCN(CCSC)CCN(CCSC)CC1
InChIInChI=1S/C17H38N4S3/c1-22-15-12-19-6-4-18-5-7-20(13-16-23-2)9-11-21(10-8-19)14-17-24-3/h18H,4-17H2,1-3H3
InChIKeyCKDMABGPQACUBU-UHFFFAOYSA-N
MW394.72 g/mol
LogP1.58
Rot. Bonds9

About 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane

1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 170901148) has the molecular formula C17H38N4S3 and a molecular weight of 394.72 g/mol. Its IUPAC name is 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID170901148
Molecular FormulaC17H38N4S3
Molecular Weight394.72 g/mol
Exact Mass394.23
IUPAC Name1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane
SMILESCSCCN1CCNCCN(CCSC)CCN(CCSC)CC1
InChIInChI=1S/C17H38N4S3/c1-22-15-12-19-6-4-18-5-7-20(13-16-23-2)9-11-21(10-8-19)14-17-24-3/h18H,4-17H2,1-3H3
InChIKeyCKDMABGPQACUBU-UHFFFAOYSA-N
XLogP1.58
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane (CID 170901148) is 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane is CSCCN1CCNCCN(CCSC)CCN(CCSC)CC1.
What is the InChIKey of 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is CKDMABGPQACUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4S3/c1-22-15-12-19-6-4-18-5-7-20(13-16-23-2)9-11-21(10-8-19)14-17-24-3/h18H,4-17H2,1-3H3.
What are the key properties of 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane?
1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 394.72 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris(2-methylsulfanylethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 170901148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).