methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride

C22H29ClN2O3 — CID 44592944

IUPACmethyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride
SMILESC/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32CCC1C4(CO)C(=O)OC.[Cl-]
InChIInChI=1S/C22H29N2O3.ClH/c1-4-15-13-24(2)12-11-21-17-7-5-6-8-18(17)23-22(21,24)10-9-16(15)20(21,14-25)19(26)27-3;/h4-8,16,23,25H,9-14H2,1-3H3;1H/q+1;/p-1/b15-4-;/t16?,20?,21-,22-,24?;/m0./s1
InChIKeySDZHFANOSHFWGQ-XUCAWENYSA-M
MW404.94 g/mol
LogP-0.58
Rot. Bonds2

About methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride

methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride (PubChem CID 44592944) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride.

Molecular Properties

Compound Namemethyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride
PubChem CID44592944
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Namemethyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride
SMILESC/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32CCC1C4(CO)C(=O)OC.[Cl-]
InChIInChI=1S/C22H29N2O3.ClH/c1-4-15-13-24(2)12-11-21-17-7-5-6-8-18(17)23-22(21,24)10-9-16(15)20(21,14-25)19(26)27-3;/h4-8,16,23,25H,9-14H2,1-3H3;1H/q+1;/p-1/b15-4-;/t16?,20?,21-,22-,24?;/m0./s1
InChIKeySDZHFANOSHFWGQ-XUCAWENYSA-M
XLogP-0.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride?
The IUPAC name of methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride (CID 44592944) is methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride.
What is the SMILES notation for methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride?
The canonical SMILES for methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride is C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32CCC1C4(CO)C(=O)OC.[Cl-].
What is the InChIKey of methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride?
The InChIKey is SDZHFANOSHFWGQ-XUCAWENYSA-M. The full InChI is InChI=1S/C22H29N2O3.ClH/c1-4-15-13-24(2)12-11-21-17-7-5-6-8-18(17)23-22(21,24)10-9-16(15)20(21,14-25)19(26)27-3;/h4-8,16,23,25H,9-14H2,1-3H3;1H/q+1;/p-1/b15-4-;/t16?,20?,21-,22-,24?;/m0./s1.
What are the key properties of methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride?
methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride has a molecular weight of 404.94 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride is sourced from PubChem (CID 44592944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).