methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate

C22H29N2O2+ — CID 124837714

IUPACmethyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23CCC[N@@+]4(C)CC[C@@]5(c6ccccc6N[C@@]15[C@H]2C)[C@H]34
InChIInChI=1S/C22H29N2O2/c1-14-20-9-6-11-24(2)12-10-21(19(20)24)15-7-4-5-8-17(15)23-22(14,21)16(13-20)18(25)26-3/h4-5,7-8,14,16,19,23H,6,9-13H2,1-3H3/q+1/t14-,16-,19-,20-,21+,22-,24-/m0/s1
InChIKeyGADHYTDTGWDBMW-SRMZTWKBSA-N
MW353.49 g/mol
LogP2.93
Rot. Bonds1

About methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate

methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate (PubChem CID 124837714) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
PubChem CID124837714
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Namemethyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23CCC[N@@+]4(C)CC[C@@]5(c6ccccc6N[C@@]15[C@H]2C)[C@H]34
InChIInChI=1S/C22H29N2O2/c1-14-20-9-6-11-24(2)12-10-21(19(20)24)15-7-4-5-8-17(15)23-22(14,21)16(13-20)18(25)26-3/h4-5,7-8,14,16,19,23H,6,9-13H2,1-3H3/q+1/t14-,16-,19-,20-,21+,22-,24-/m0/s1
InChIKeyGADHYTDTGWDBMW-SRMZTWKBSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate with MolForge

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Related Compounds

methyl (1R,9R,10R,12S,19S,20R)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 11870898
methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 39378419
methyl (1S,9R,16S,18R,21S)-12-methyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 7283594
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867
methyl (1S,9R,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163006826
methyl (1S,9R,10R,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 22216320
methyl (1R,9R,10S,12R,19S,20R)-20-methyl-16-oxido-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 78358538
methyl (1R,10R,12R,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 162417543
methyl 12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 139291937
methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 98754159

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
The IUPAC name of methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate (CID 124837714) is methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate.
What is the SMILES notation for methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
The canonical SMILES for methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate is COC(=O)[C@@H]1C[C@@]23CCC[N@@+]4(C)CC[C@@]5(c6ccccc6N[C@@]15[C@H]2C)[C@H]34.
What is the InChIKey of methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
The InChIKey is GADHYTDTGWDBMW-SRMZTWKBSA-N. The full InChI is InChI=1S/C22H29N2O2/c1-14-20-9-6-11-24(2)12-10-21(19(20)24)15-7-4-5-8-17(15)23-22(14,21)16(13-20)18(25)26-3/h4-5,7-8,14,16,19,23H,6,9-13H2,1-3H3/q+1/t14-,16-,19-,20-,21+,22-,24-/m0/s1.
What are the key properties of methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?
methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 124837714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).