methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

C21H25N2O2+ — CID 25201472

IUPACmethyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
InChIInChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyFNGGIPWAZSFKCN-ACRUOGEOSA-O
MW337.44 g/mol
LogP1.80
Rot. Bonds2

About methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (PubChem CID 25201472) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
PubChem CID25201472
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Namemethyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
InChIInChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyFNGGIPWAZSFKCN-ACRUOGEOSA-O
XLogP1.80
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (CID 25201472) is methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is CC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32.
What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The InChIKey is FNGGIPWAZSFKCN-ACRUOGEOSA-O. The full InChI is InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1.
What are the key properties of methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 25201472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).