2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate

C14H28N4O4 — CID 88686240

IUPAC2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate
SMILESO=C([O-])C[N+]1(CC(=O)O)CCCNCCNCCCNCC1
InChIInChI=1S/C14H28N4O4/c19-13(20)11-18(12-14(21)22)9-2-5-16-7-6-15-3-1-4-17-8-10-18/h15-17H,1-12H2,(H-,19,20,21,22)
InChIKeyFKCOIWOYAWBQTI-UHFFFAOYSA-N
MW316.40 g/mol
LogP-2.80
Rot. Bonds4

About 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate

2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate (PubChem CID 88686240) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate
PubChem CID88686240
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate
SMILESO=C([O-])C[N+]1(CC(=O)O)CCCNCCNCCCNCC1
InChIInChI=1S/C14H28N4O4/c19-13(20)11-18(12-14(21)22)9-2-5-16-7-6-15-3-1-4-17-8-10-18/h15-17H,1-12H2,(H-,19,20,21,22)
InChIKeyFKCOIWOYAWBQTI-UHFFFAOYSA-N
XLogP-2.80
TPSA113.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-2.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1,4-diazepan-1-ium-1-carboxylate
CID 68851234
carboxy hydrogen carbonate;piperidine
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acetic acid;1,4,7,10-tetrazacyclotetradecane
CID 175503843
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 23302195
oxalic acid;piperidine;hydrate
CID 70586342
1,4,7,10-tetrazacyclotridecane
CID 11478723
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771
cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate
CID 70210900
bis(hexanedioic acid);piperazine
CID 159642331
1-ethyl-1,4-diazepan-1-ium-1-carboxamide
CID 91203729
1,4-diazepane;hydrobromide
CID 141400747
1,4-diazepane;dihydrochloride
CID 23441047

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate?
The IUPAC name of 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate (CID 88686240) is 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate.
What is the SMILES notation for 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate?
The canonical SMILES for 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate is O=C([O-])C[N+]1(CC(=O)O)CCCNCCNCCCNCC1.
What is the InChIKey of 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate?
The InChIKey is FKCOIWOYAWBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4/c19-13(20)11-18(12-14(21)22)9-2-5-16-7-6-15-3-1-4-17-8-10-18/h15-17H,1-12H2,(H-,19,20,21,22).
What are the key properties of 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate?
2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate has a molecular weight of 316.40 g/mol, XLogP of -2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate is sourced from PubChem (CID 88686240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).