11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine

C17H25N4O2+ — CID 68808481

IUPAC11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine
SMILESC[N+]1(CCOc2nn3c4c(ccc3c2N)CCC4)CCOCC1
InChIInChI=1S/C17H25N4O2/c1-21(7-10-22-11-8-21)9-12-23-17-16(18)15-6-5-13-3-2-4-14(13)20(15)19-17/h5-6H,2-4,7-12,18H2,1H3/q+1
InChIKeyPKLFORMTNODEEA-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.26
Rot. Bonds4

About 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine

11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine (PubChem CID 68808481) has the molecular formula C17H25N4O2+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine.

Molecular Properties

Compound Name11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine
PubChem CID68808481
Molecular FormulaC17H25N4O2+
Molecular Weight317.41 g/mol
Exact Mass317.20
IUPAC Name11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine
SMILESC[N+]1(CCOc2nn3c4c(ccc3c2N)CCC4)CCOCC1
InChIInChI=1S/C17H25N4O2/c1-21(7-10-22-11-8-21)9-12-23-17-16(18)15-6-5-13-3-2-4-14(13)20(15)19-17/h5-6H,2-4,7-12,18H2,1H3/q+1
InChIKeyPKLFORMTNODEEA-UHFFFAOYSA-N
XLogP1.26
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine?
The IUPAC name of 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine (CID 68808481) is 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine.
What is the SMILES notation for 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine?
The canonical SMILES for 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine is C[N+]1(CCOc2nn3c4c(ccc3c2N)CCC4)CCOCC1.
What is the InChIKey of 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine?
The InChIKey is PKLFORMTNODEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N4O2/c1-21(7-10-22-11-8-21)9-12-23-17-16(18)15-6-5-13-3-2-4-14(13)20(15)19-17/h5-6H,2-4,7-12,18H2,1H3/q+1.
What are the key properties of 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine?
11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine has a molecular weight of 317.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine is sourced from PubChem (CID 68808481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).