(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

C21H29N2O2+ — CID 124524850

IUPAC(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILESCC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)[N+]3(C)[C@@H]1O
InChIInChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/t11-,12+,15+,16-,17-,18-,19-,20+,21+,23?/m0/s1
InChIKeyNCFABVDNFAPWSM-DSCICVSKSA-N
MW341.48 g/mol
LogP1.70
Rot. Bonds1

About (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol (PubChem CID 124524850) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol.

Molecular Properties

Compound Name(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
PubChem CID124524850
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILESCC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)[N+]3(C)[C@@H]1O
InChIInChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/t11-,12+,15+,16-,17-,18-,19-,20+,21+,23?/m0/s1
InChIKeyNCFABVDNFAPWSM-DSCICVSKSA-N
XLogP1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol with MolForge

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Related Compounds

(9R,10S,13S,14R,16S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol iodide
CID 24883890
(1R,9R,10R,12R,13S,14R,16S,17R,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124524828
(1S,9R,10S,12R,13S,14R,15R,16S,17S,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124839387
(1R,9S,10R,12R,13S,14R,16S,17R,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 98385450
(1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 18397973
(1R,9R,10S,12S,13S,14R,15S,16S,17S,18S)-13-ethyl-15-hexyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124839332
(9R,12S,13S,14R,16R,18S)-13-ethyl-15-hexyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 154809107
(1R,9R,10S,12S,13S,14R,15R,16S,17S,18S)-13-ethyl-8-methyl-15-nonyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124839365
(9R,12S,13S,14R,16R,18S)-13-ethyl-8-methyl-15-(4-methylpent-3-enyl)-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 154809103
ethyl 2-[(1S,9R,10S,12R,13S,14R,15R,16S,17R,18S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetate
CID 124839353
(1R,9R,13S,14S,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 23900105
(1S,9R,10S,12S,13R,14R,16S,17R,18S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124834303

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?
The IUPAC name of (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol (CID 124524850) is (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol.
What is the SMILES notation for (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?
The canonical SMILES for (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol is CC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)[N+]3(C)[C@@H]1O.
What is the InChIKey of (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?
The InChIKey is NCFABVDNFAPWSM-DSCICVSKSA-N. The full InChI is InChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/t11-,12+,15+,16-,17-,18-,19-,20+,21+,23?/m0/s1.
What are the key properties of (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?
(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol has a molecular weight of 341.48 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol is sourced from PubChem (CID 124524850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).