acetic acid;1,4,7,10-tetrazacyclotetradecane

C18H40N4O8 — CID 175503843

IUPACacetic acid;1,4,7,10-tetrazacyclotetradecane
SMILESC1CCNCCNCCNCCNC1.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/C10H24N4.4C2H4O2/c1-2-4-12-6-8-14-10-9-13-7-5-11-3-1;4*1-2(3)4/h11-14H,1-10H2;4*1H3,(H,3,4)
InChIKeyTZJVQXBLJRFQKC-UHFFFAOYSA-N
MW440.54 g/mol
LogP-0.50
Rot. Bonds

About acetic acid;1,4,7,10-tetrazacyclotetradecane

acetic acid;1,4,7,10-tetrazacyclotetradecane (PubChem CID 175503843) has the molecular formula C18H40N4O8 and a molecular weight of 440.54 g/mol. Its IUPAC name is acetic acid;1,4,7,10-tetrazacyclotetradecane.

Molecular Properties

Compound Nameacetic acid;1,4,7,10-tetrazacyclotetradecane
PubChem CID175503843
Molecular FormulaC18H40N4O8
Molecular Weight440.54 g/mol
Exact Mass440.28
IUPAC Nameacetic acid;1,4,7,10-tetrazacyclotetradecane
SMILESC1CCNCCNCCNCCNC1.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/C10H24N4.4C2H4O2/c1-2-4-12-6-8-14-10-9-13-7-5-11-3-1;4*1-2(3)4/h11-14H,1-10H2;4*1H3,(H,3,4)
InChIKeyTZJVQXBLJRFQKC-UHFFFAOYSA-N
XLogP-0.50
TPSA197.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 5-0.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,4,7,10-tetrazacyclotetradecane?
The IUPAC name of acetic acid;1,4,7,10-tetrazacyclotetradecane (CID 175503843) is acetic acid;1,4,7,10-tetrazacyclotetradecane.
What is the SMILES notation for acetic acid;1,4,7,10-tetrazacyclotetradecane?
The canonical SMILES for acetic acid;1,4,7,10-tetrazacyclotetradecane is C1CCNCCNCCNCCNC1.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;1,4,7,10-tetrazacyclotetradecane?
The InChIKey is TZJVQXBLJRFQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4.4C2H4O2/c1-2-4-12-6-8-14-10-9-13-7-5-11-3-1;4*1-2(3)4/h11-14H,1-10H2;4*1H3,(H,3,4).
What are the key properties of acetic acid;1,4,7,10-tetrazacyclotetradecane?
acetic acid;1,4,7,10-tetrazacyclotetradecane has a molecular weight of 440.54 g/mol, XLogP of -0.50, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,4,7,10-tetrazacyclotetradecane is sourced from PubChem (CID 175503843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).