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

C23H29N2O4+ — CID 135397928

IUPACmethyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILESC/C=C1/C[NH+]2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2
InChIInChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1
InChIKeyZNCUMLJVNWXVLT-ISNKGDJGSA-O
MW397.50 g/mol
LogP1.55
Rot. Bonds3

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

methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate (PubChem CID 135397928) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
PubChem CID135397928
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC Namemethyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILESC/C=C1/C[NH+]2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2
InChIInChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1
InChIKeyZNCUMLJVNWXVLT-ISNKGDJGSA-O
XLogP1.55
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-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 methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The IUPAC name of methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate (CID 135397928) is methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-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 methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-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[NH+]2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2.
What is the InChIKey of methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The InChIKey is ZNCUMLJVNWXVLT-ISNKGDJGSA-O. The full InChI is InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1.
What are the key properties of methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-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 397.50 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-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 135397928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).