(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H31N3O+2 — CID 7686417

IUPAC(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC/C=C/c1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[NH+](C2CC[NH+](C)CC2)C1
InChIInChI=1S/C20H29N3O/c1-3-4-16-5-6-19(24)23-13-15-11-17(20(16)23)14-22(12-15)18-7-9-21(2)10-8-18/h3-6,15,17-18H,7-14H2,1-2H3/p+2/b4-3+/t15-,17+/m0/s1
InChIKeyIQTOPHYYBHXLKJ-PIXXYMSQSA-P
MW329.49 g/mol
LogP-0.44
Rot. Bonds2

About (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7686417) has the molecular formula C20H31N3O+2 and a molecular weight of 329.49 g/mol. Its IUPAC name is (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7686417
Molecular FormulaC20H31N3O+2
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC/C=C/c1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[NH+](C2CC[NH+](C)CC2)C1
InChIInChI=1S/C20H29N3O/c1-3-4-16-5-6-19(24)23-13-15-11-17(20(16)23)14-22(12-15)18-7-9-21(2)10-8-18/h3-6,15,17-18H,7-14H2,1-2H3/p+2/b4-3+/t15-,17+/m0/s1
InChIKeyIQTOPHYYBHXLKJ-PIXXYMSQSA-P
XLogP-0.44
TPSA30.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7686417) is (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C/C=C/c1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[NH+](C2CC[NH+](C)CC2)C1.
What is the InChIKey of (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IQTOPHYYBHXLKJ-PIXXYMSQSA-P. The full InChI is InChI=1S/C20H29N3O/c1-3-4-16-5-6-19(24)23-13-15-11-17(20(16)23)14-22(12-15)18-7-9-21(2)10-8-18/h3-6,15,17-18H,7-14H2,1-2H3/p+2/b4-3+/t15-,17+/m0/s1.
What are the key properties of (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 329.49 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7686417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).