(9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane

C26H50N2O6 — CID 177089849

IUPAC(9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane
SMILESCOCCN1CCOC2CCCCC2OCCN(CCOC)CCO[C@H]2CCCC[C@@H]2OCC1
InChIInChI=1S/C26H50N2O6/c1-29-17-11-27-13-19-31-23-7-3-5-9-25(23)33-21-15-28(12-18-30-2)16-22-34-26-10-6-4-8-24(26)32-20-14-27/h23-26H,3-22H2,1-2H3/t23-,24?,25-,26?/m0/s1
InChIKeyFQBQSZQHAMDRPB-PPXHYYOASA-N
MW486.69 g/mol
LogP2.59
Rot. Bonds6

About (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane

(9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane (PubChem CID 177089849) has the molecular formula C26H50N2O6 and a molecular weight of 486.69 g/mol. Its IUPAC name is (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane.

Molecular Properties

Compound Name(9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane
PubChem CID177089849
Molecular FormulaC26H50N2O6
Molecular Weight486.69 g/mol
Exact Mass486.37
IUPAC Name(9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane
SMILESCOCCN1CCOC2CCCCC2OCCN(CCOC)CCO[C@H]2CCCC[C@@H]2OCC1
InChIInChI=1S/C26H50N2O6/c1-29-17-11-27-13-19-31-23-7-3-5-9-25(23)33-21-15-28(12-18-30-2)16-22-34-26-10-6-4-8-24(26)32-20-14-27/h23-26H,3-22H2,1-2H3/t23-,24?,25-,26?/m0/s1
InChIKeyFQBQSZQHAMDRPB-PPXHYYOASA-N
XLogP2.59
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane?
The IUPAC name of (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane (CID 177089849) is (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane.
What is the SMILES notation for (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane?
The canonical SMILES for (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane is COCCN1CCOC2CCCCC2OCCN(CCOC)CCO[C@H]2CCCC[C@@H]2OCC1.
What is the InChIKey of (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane?
The InChIKey is FQBQSZQHAMDRPB-PPXHYYOASA-N. The full InChI is InChI=1S/C26H50N2O6/c1-29-17-11-27-13-19-31-23-7-3-5-9-25(23)33-21-15-28(12-18-30-2)16-22-34-26-10-6-4-8-24(26)32-20-14-27/h23-26H,3-22H2,1-2H3/t23-,24?,25-,26?/m0/s1.
What are the key properties of (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane?
(9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane has a molecular weight of 486.69 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,14S)-5,18-bis(2-methoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosane is sourced from PubChem (CID 177089849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).