[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate

C21H27N2O3+ — CID 86289343

IUPAC[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
SMILESCC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]45C[C@@H](C2C5OC(C)=O)[NH+]3[C@@H]1O
InChIInChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19?,20+,21+/m0/s1
InChIKeyVAOXSMUPPRUEKF-QOFRAONISA-O
MW355.46 g/mol
LogP0.68
Rot. Bonds2

About [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate

[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate (PubChem CID 86289343) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate.

Molecular Properties

Compound Name[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
PubChem CID86289343
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
SMILESCC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]45C[C@@H](C2C5OC(C)=O)[NH+]3[C@@H]1O
InChIInChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19?,20+,21+/m0/s1
InChIKeyVAOXSMUPPRUEKF-QOFRAONISA-O
XLogP0.68
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate?
The IUPAC name of [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate (CID 86289343) is [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate.
What is the SMILES notation for [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate?
The canonical SMILES for [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate is CC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]45C[C@@H](C2C5OC(C)=O)[NH+]3[C@@H]1O.
What is the InChIKey of [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate?
The InChIKey is VAOXSMUPPRUEKF-QOFRAONISA-O. The full InChI is InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19?,20+,21+/m0/s1.
What are the key properties of [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate?
[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate has a molecular weight of 355.46 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate is sourced from PubChem (CID 86289343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).