2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid

C12H26N4O2 — CID 10858164

IUPAC2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid
SMILESO=C(O)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C12H26N4O2/c17-12(18)11-16-9-2-5-14-7-6-13-3-1-4-15-8-10-16/h13-15H,1-11H2,(H,17,18)
InChIKeyHDKPQQZMQBYEHX-UHFFFAOYSA-N
MW258.37 g/mol
LogP-1.06
Rot. Bonds2

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

2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid (PubChem CID 10858164) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid
PubChem CID10858164
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid
SMILESO=C(O)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C12H26N4O2/c17-12(18)11-16-9-2-5-14-7-6-13-3-1-4-15-8-10-16/h13-15H,1-11H2,(H,17,18)
InChIKeyHDKPQQZMQBYEHX-UHFFFAOYSA-N
XLogP-1.06
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid?
The IUPAC name of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid (CID 10858164) is 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid.
What is the SMILES notation for 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid?
The canonical SMILES for 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid is O=C(O)CN1CCCNCCNCCCNCC1.
What is the InChIKey of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid?
The InChIKey is HDKPQQZMQBYEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c17-12(18)11-16-9-2-5-14-7-6-13-3-1-4-15-8-10-16/h13-15H,1-11H2,(H,17,18).
What are the key properties of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid?
2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid has a molecular weight of 258.37 g/mol, XLogP of -1.06, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetic acid is sourced from PubChem (CID 10858164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).