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

C23H33N2O2+ — CID 76959818

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IUPAC(1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILESCCC[N@+]12[C@H](O)[C@@H](CC)[C@@H]3C[C@H]1[C@@H]1N(C)c4ccccc4[C@]14C[C@H]2[C@H]3[C@H]4O
InChIInChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1
InChIKeyUAUHEPXILIZYCU-ALHOSYKFSA-N
MW369.53 g/mol
LogP2.48
Rot. Bonds3

About (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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 76959818) has the molecular formula C23H33N2O2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
PubChem CID76959818
Molecular FormulaC23H33N2O2+
Molecular Weight369.53 g/mol
Exact Mass369.25
IUPAC Name(1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILESCCC[N@+]12[C@H](O)[C@@H](CC)[C@@H]3C[C@H]1[C@@H]1N(C)c4ccccc4[C@]14C[C@H]2[C@H]3[C@H]4O
InChIInChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1
InChIKeyUAUHEPXILIZYCU-ALHOSYKFSA-N
XLogP2.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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

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(+)-Quebrachidine
CID 6445097
13-Ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0~1,9~.0~2,7~.0~10,15~.0~12,17~]nonadeca-2,4,6-triene-14,18-diol
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Norajmaline
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(18R)-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 70691408
Vincamajine
CID 46229135

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol (CID 76959818) is (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol is CCC[N@+]12[C@H](O)[C@@H](CC)[C@@H]3C[C@H]1[C@@H]1N(C)c4ccccc4[C@]14C[C@H]2[C@H]3[C@H]4O.
What is the InChIKey of (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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 UAUHEPXILIZYCU-ALHOSYKFSA-N. The full InChI is InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1.
What are the key properties of (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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 369.53 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-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 76959818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).