13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

C22H34N4O5 — CID 10694139

IUPAC13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC=CCOC(CCN1CCOCCOCCOCCOCC1)n1nnc2ccccc21
InChIInChI=1S/C22H34N4O5/c1-2-11-31-22(26-21-6-4-3-5-20(21)23-24-26)7-8-25-9-12-27-14-16-29-18-19-30-17-15-28-13-10-25/h2-6,22H,1,7-19H2
InChIKeyRAIPEIQWQUKMIN-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.90
Rot. Bonds7

About 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 10694139) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID10694139
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC=CCOC(CCN1CCOCCOCCOCCOCC1)n1nnc2ccccc21
InChIInChI=1S/C22H34N4O5/c1-2-11-31-22(26-21-6-4-3-5-20(21)23-24-26)7-8-25-9-12-27-14-16-29-18-19-30-17-15-28-13-10-25/h2-6,22H,1,7-19H2
InChIKeyRAIPEIQWQUKMIN-UHFFFAOYSA-N
XLogP1.90
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 10694139) is 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is C=CCOC(CCN1CCOCCOCCOCCOCC1)n1nnc2ccccc21.
What is the InChIKey of 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is RAIPEIQWQUKMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-2-11-31-22(26-21-6-4-3-5-20(21)23-24-26)7-8-25-9-12-27-14-16-29-18-19-30-17-15-28-13-10-25/h2-6,22H,1,7-19H2.
What are the key properties of 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 434.54 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(benzotriazol-1-yl)-3-prop-2-enoxypropyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 10694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).