(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride

C14H22ClN3O2 — CID 44655046

IUPAC(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
SMILESNCC(O)C[NH+]1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.[Cl-]
InChIInChI=1S/C14H21N3O2.ClH/c15-5-12(18)9-16-6-10-4-11(8-16)13-2-1-3-14(19)17(13)7-10;/h1-3,10-12,18H,4-9,15H2;1H/t10-,11-,12?;/m1./s1
InChIKeyPQMVBLOMZGZONK-XNXIJHLMSA-N
MW299.80 g/mol
LogP-4.83
Rot. Bonds3

About (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride

(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride (PubChem CID 44655046) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride.

Molecular Properties

Compound Name(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
PubChem CID44655046
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
SMILESNCC(O)C[NH+]1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.[Cl-]
InChIInChI=1S/C14H21N3O2.ClH/c15-5-12(18)9-16-6-10-4-11(8-16)13-2-1-3-14(19)17(13)7-10;/h1-3,10-12,18H,4-9,15H2;1H/t10-,11-,12?;/m1./s1
InChIKeyPQMVBLOMZGZONK-XNXIJHLMSA-N
XLogP-4.83
TPSA72.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 5-4.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9S)-11-[(2R)-2-hydroxy-2-phenylethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6953932
(1S,9R)-11-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640886
11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4233418
(1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7069631
(1R,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640896
(1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154809083
(1R,9S)-11-(4-hydroxybut-2-ynyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7002417
7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride
CID 171153837
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
(1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11917413
(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
[1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate
CID 4216951

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
The IUPAC name of (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride (CID 44655046) is (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride.
What is the SMILES notation for (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
The canonical SMILES for (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride is NCC(O)C[NH+]1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.[Cl-].
What is the InChIKey of (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
The InChIKey is PQMVBLOMZGZONK-XNXIJHLMSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c15-5-12(18)9-16-6-10-4-11(8-16)13-2-1-3-14(19)17(13)7-10;/h1-3,10-12,18H,4-9,15H2;1H/t10-,11-,12?;/m1./s1.
What are the key properties of (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride?
(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride has a molecular weight of 299.80 g/mol, XLogP of -4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride is sourced from PubChem (CID 44655046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).