1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

C19H20NO4+ — CID 4074259

IUPAC1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
SMILESCC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](CCO)C1
InChIInChI=1S/C19H19NO4/c1-11(22)16-12(2)24-19-14-6-4-3-5-13(14)18-15(17(16)19)9-20(7-8-21)10-23-18/h3-6,21H,7-10H2,1-2H3/p+1
InChIKeyTYRJFVPCWGZIMZ-UHFFFAOYSA-O
MW326.37 g/mol
LogP1.82
Rot. Bonds3

About 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (PubChem CID 4074259) has the molecular formula C19H20NO4+ and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
PubChem CID4074259
Molecular FormulaC19H20NO4+
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
SMILESCC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](CCO)C1
InChIInChI=1S/C19H19NO4/c1-11(22)16-12(2)24-19-14-6-4-3-5-13(14)18-15(17(16)19)9-20(7-8-21)10-23-18/h3-6,21H,7-10H2,1-2H3/p+1
InChIKeyTYRJFVPCWGZIMZ-UHFFFAOYSA-O
XLogP1.82
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The IUPAC name of 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (CID 4074259) is 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.
What is the SMILES notation for 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The canonical SMILES for 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](CCO)C1.
What is the InChIKey of 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The InChIKey is TYRJFVPCWGZIMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO4/c1-11(22)16-12(2)24-19-14-6-4-3-5-13(14)18-15(17(16)19)9-20(7-8-21)10-23-18/h3-6,21H,7-10H2,1-2H3/p+1.
What are the key properties of 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone has a molecular weight of 326.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is sourced from PubChem (CID 4074259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).