methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate

C21H25N2O3+ — CID 171364917

IUPACmethyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
SMILESC/C=C1/C[NH+]2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1
InChIKeyXLHUHYFKFFGUFE-OQTQPSEISA-O
MW353.44 g/mol
LogP0.80
Rot. Bonds2

About methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate

methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate (PubChem CID 171364917) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
PubChem CID171364917
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Namemethyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
SMILESC/C=C1/C[NH+]2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1
InChIKeyXLHUHYFKFFGUFE-OQTQPSEISA-O
XLogP0.80
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
The IUPAC name of methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate (CID 171364917) is methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
The canonical SMILES for methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate is C/C=C1/C[NH+]2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC.
What is the InChIKey of methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
The InChIKey is XLHUHYFKFFGUFE-OQTQPSEISA-O. The full InChI is InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1.
What are the key properties of methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate is sourced from PubChem (CID 171364917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).