2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane

C20H46N8 — CID 6395740

IUPAC2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane
SMILESC1CNCCNCCCNC(C2CNCCCNCCNCCCN2)CNC1
InChIInChI=1S/C20H46N8/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20/h19-28H,1-18H2
InChIKeyUFKVRQZMUTURNC-UHFFFAOYSA-N
MW398.64 g/mol
LogP-1.97
Rot. Bonds1

About 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane

2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 6395740) has the molecular formula C20H46N8 and a molecular weight of 398.64 g/mol. Its IUPAC name is 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID6395740
Molecular FormulaC20H46N8
Molecular Weight398.64 g/mol
Exact Mass398.38
IUPAC Name2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane
SMILESC1CNCCNCCCNC(C2CNCCCNCCNCCCN2)CNC1
InChIInChI=1S/C20H46N8/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20/h19-28H,1-18H2
InChIKeyUFKVRQZMUTURNC-UHFFFAOYSA-N
XLogP-1.97
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 5-1.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane (CID 6395740) is 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane is C1CNCCNCCCNC(C2CNCCCNCCNCCCN2)CNC1.
What is the InChIKey of 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is UFKVRQZMUTURNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H46N8/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20/h19-28H,1-18H2.
What are the key properties of 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 398.64 g/mol, XLogP of -1.97, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 6395740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).