1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane

C18H40N4S2 — CID 102469908

IUPAC1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESCSCCN1CCCN(C)CCN(CCSC)CCCN(C)CC1
InChIInChI=1S/C18H40N4S2/c1-19-7-5-9-22(16-18-24-4)14-12-20(2)8-6-10-21(13-11-19)15-17-23-3/h5-18H2,1-4H3
InChIKeyGJUHMYBUCDXVMO-UHFFFAOYSA-N
MW376.68 g/mol
LogP1.97
Rot. Bonds6

About 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane

1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 102469908) has the molecular formula C18H40N4S2 and a molecular weight of 376.68 g/mol. Its IUPAC name is 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID102469908
Molecular FormulaC18H40N4S2
Molecular Weight376.68 g/mol
Exact Mass376.27
IUPAC Name1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESCSCCN1CCCN(C)CCN(CCSC)CCCN(C)CC1
InChIInChI=1S/C18H40N4S2/c1-19-7-5-9-22(16-18-24-4)14-12-20(2)8-6-10-21(13-11-19)15-17-23-3/h5-18H2,1-4H3
InChIKeyGJUHMYBUCDXVMO-UHFFFAOYSA-N
XLogP1.97
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 102550722
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CID 18541096
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628987
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
1-methyl-4-(methylsulfanylmethyl)piperazine
CID 118263141
1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 70181811
N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pentan-3-amine
CID 62573209
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
CID 58998079
CID 58998079
1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
CID 15774197

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane (CID 102469908) is 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane is CSCCN1CCCN(C)CCN(CCSC)CCCN(C)CC1.
What is the InChIKey of 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is GJUHMYBUCDXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4S2/c1-19-7-5-9-22(16-18-24-4)14-12-20(2)8-6-10-21(13-11-19)15-17-23-3/h5-18H2,1-4H3.
What are the key properties of 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 376.68 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 102469908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).