1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane

C26H56N4S4 — CID 70181811

IUPAC1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESCCSCCN1CCCN(CCSCC)CCN(CCSCC)CCCN(CCSCC)CC1
InChIInChI=1S/C26H56N4S4/c1-5-31-23-19-27-11-9-12-29(21-25-33-7-3)17-18-30(22-26-34-8-4)14-10-13-28(16-15-27)20-24-32-6-2/h5-26H2,1-4H3
InChIKeyKZRKBTBCFMMLNL-UHFFFAOYSA-N
MW553.03 g/mol
LogP5.00
Rot. Bonds16

About 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane

1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 70181811) has the molecular formula C26H56N4S4 and a molecular weight of 553.03 g/mol. Its IUPAC name is 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID70181811
Molecular FormulaC26H56N4S4
Molecular Weight553.03 g/mol
Exact Mass552.34
IUPAC Name1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESCCSCCN1CCCN(CCSCC)CCN(CCSCC)CCCN(CCSCC)CC1
InChIInChI=1S/C26H56N4S4/c1-5-31-23-19-27-11-9-12-29(21-25-33-7-3)17-18-30(22-26-34-8-4)14-10-13-28(16-15-27)20-24-32-6-2/h5-26H2,1-4H3
InChIKeyKZRKBTBCFMMLNL-UHFFFAOYSA-N
XLogP5.00
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.03
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane (CID 70181811) is 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane is CCSCCN1CCCN(CCSCC)CCN(CCSCC)CCCN(CCSCC)CC1.
What is the InChIKey of 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is KZRKBTBCFMMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N4S4/c1-5-31-23-19-27-11-9-12-29(21-25-33-7-3)17-18-30(22-26-34-8-4)14-10-13-28(16-15-27)20-24-32-6-2/h5-26H2,1-4H3.
What are the key properties of 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane?
1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 553.03 g/mol, XLogP of 5.00, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrakis(2-ethylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 70181811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).