(1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

C20H24N2O2 — CID 122178532

IUPAC(1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILESC/C=C1/C[N@+]2(C)CCc3c([nH]c4ccccc34)[C@H](C(=O)[O-])[C@H]1CC2
InChIInChI=1S/C20H24N2O2/c1-3-13-12-22(2)10-8-14(13)18(20(23)24)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/b13-3-/t14-,18+,22-/m0/s1
InChIKeyOBBPFVQMWJAIOQ-PECJZKSSSA-N
MW324.42 g/mol
LogP1.97
Rot. Bonds1

About (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

(1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate (PubChem CID 122178532) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
PubChem CID122178532
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILESC/C=C1/C[N@+]2(C)CCc3c([nH]c4ccccc34)[C@H](C(=O)[O-])[C@H]1CC2
InChIInChI=1S/C20H24N2O2/c1-3-13-12-22(2)10-8-14(13)18(20(23)24)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/b13-3-/t14-,18+,22-/m0/s1
InChIKeyOBBPFVQMWJAIOQ-PECJZKSSSA-N
XLogP1.97
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The IUPAC name of (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate (CID 122178532) is (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate.
What is the SMILES notation for (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The canonical SMILES for (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate is C/C=C1/C[N@+]2(C)CCc3c([nH]c4ccccc34)[C@H](C(=O)[O-])[C@H]1CC2.
What is the InChIKey of (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The InChIKey is OBBPFVQMWJAIOQ-PECJZKSSSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-13-12-22(2)10-8-14(13)18(20(23)24)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/b13-3-/t14-,18+,22-/m0/s1.
What are the key properties of (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
(1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate is sourced from PubChem (CID 122178532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).