10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine

C26H52N2O2 — CID 143559740

IUPAC10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.COCCCCCCC1CCCCNCCOC2=C1C=CCC2.[H][H]
InChIInChI=1S/C20H35NO2.C6H15N.H2/c1-22-16-9-3-2-4-10-18-11-7-8-14-21-15-17-23-20-13-6-5-12-19(18)20;1-5(2)7-6(3)4;/h5,12,18,21H,2-4,6-11,13-17H2,1H3;5-7H,1-4H3;1H
InChIKeyACDKNNFIWWQQHX-UHFFFAOYSA-N
MW424.71 g/mol
LogP6.23
Rot. Bonds9

About 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine

10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine (PubChem CID 143559740) has the molecular formula C26H52N2O2 and a molecular weight of 424.71 g/mol. Its IUPAC name is 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine
PubChem CID143559740
Molecular FormulaC26H52N2O2
Molecular Weight424.71 g/mol
Exact Mass424.40
IUPAC Name10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.COCCCCCCC1CCCCNCCOC2=C1C=CCC2.[H][H]
InChIInChI=1S/C20H35NO2.C6H15N.H2/c1-22-16-9-3-2-4-10-18-11-7-8-14-21-15-17-23-20-13-6-5-12-19(18)20;1-5(2)7-6(3)4;/h5,12,18,21H,2-4,6-11,13-17H2,1H3;5-7H,1-4H3;1H
InChIKeyACDKNNFIWWQQHX-UHFFFAOYSA-N
XLogP6.23
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine?
The IUPAC name of 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine (CID 143559740) is 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.COCCCCCCC1CCCCNCCOC2=C1C=CCC2.[H][H].
What is the InChIKey of 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine?
The InChIKey is ACDKNNFIWWQQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2.C6H15N.H2/c1-22-16-9-3-2-4-10-18-11-7-8-14-21-15-17-23-20-13-6-5-12-19(18)20;1-5(2)7-6(3)4;/h5,12,18,21H,2-4,6-11,13-17H2,1H3;5-7H,1-4H3;1H.
What are the key properties of 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine?
10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine has a molecular weight of 424.71 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 143559740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).