1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane

C26H52N8S — CID 503772

IUPAC1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc(CN2CCCNCCNCCCNCC2)sc1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C26H52N8S/c1-7-27-13-15-29-11-3-19-33(21-17-31-9-1)23-25-5-6-26(35-25)24-34-20-4-12-30-16-14-28-8-2-10-32-18-22-34/h5-6,27-32H,1-4,7-24H2
InChIKeyVABFVYHLECCOIA-UHFFFAOYSA-N
MW508.83 g/mol
LogP0.48
Rot. Bonds4

About 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane

1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane (PubChem CID 503772) has the molecular formula C26H52N8S and a molecular weight of 508.83 g/mol. Its IUPAC name is 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
PubChem CID503772
Molecular FormulaC26H52N8S
Molecular Weight508.83 g/mol
Exact Mass508.40
IUPAC Name1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc(CN2CCCNCCNCCCNCC2)sc1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C26H52N8S/c1-7-27-13-15-29-11-3-19-33(21-17-31-9-1)23-25-5-6-26(35-25)24-34-20-4-12-30-16-14-28-8-2-10-32-18-22-34/h5-6,27-32H,1-4,7-24H2
InChIKeyVABFVYHLECCOIA-UHFFFAOYSA-N
XLogP0.48
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane (CID 503772) is 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane is c1cc(CN2CCCNCCNCCCNCC2)sc1CN1CCCNCCNCCCNCC1.
What is the InChIKey of 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is VABFVYHLECCOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N8S/c1-7-27-13-15-29-11-3-19-33(21-17-31-9-1)23-25-5-6-26(35-25)24-34-20-4-12-30-16-14-28-8-2-10-32-18-22-34/h5-6,27-32H,1-4,7-24H2.
What are the key properties of 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 508.83 g/mol, XLogP of 0.48, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)thiophen-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 503772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).