(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

C26H39N2O2+ — CID 154809107

IUPAC(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
SMILESCCCCCC[N+]12C3C[C@@H](C4C(O)C5(C[C@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O
InChIInChI=1S/C26H39N2O2/c1-4-6-7-10-13-28-20-14-17(16(5-2)25(28)30)22-21(28)15-26(24(22)29)18-11-8-9-12-19(18)27(3)23(20)26/h8-9,11-12,16-17,20-25,29-30H,4-7,10,13-15H2,1-3H3/q+1/t16-,17+,20?,21+,22?,23-,24?,25+,26?,28?/m0/s1
InChIKeyDAECYOJSYCGTFP-LEAPHLNISA-N
MW411.61 g/mol
LogP3.65
Rot. Bonds6

About (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

(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 (PubChem CID 154809107) has the molecular formula C26H39N2O2+ and a molecular weight of 411.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154809107
Molecular FormulaC26H39N2O2+
Molecular Weight411.61 g/mol
Exact Mass411.30
IUPAC Name(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
SMILESCCCCCC[N+]12C3C[C@@H](C4C(O)C5(C[C@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O
InChIInChI=1S/C26H39N2O2/c1-4-6-7-10-13-28-20-14-17(16(5-2)25(28)30)22-21(28)15-26(24(22)29)18-11-8-9-12-19(18)27(3)23(20)26/h8-9,11-12,16-17,20-25,29-30H,4-7,10,13-15H2,1-3H3/q+1/t16-,17+,20?,21+,22?,23-,24?,25+,26?,28?/m0/s1
InChIKeyDAECYOJSYCGTFP-LEAPHLNISA-N
XLogP3.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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,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
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,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
(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
(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
(1S,9R,10R,12S,13R,14S,16R,17R,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 162972144
(1R,9R,12S,13S,14R,16S,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 131664791

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC[N+]12C3C[C@@H](C4C(O)C5(C[C@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is DAECYOJSYCGTFP-LEAPHLNISA-N. The full InChI is InChI=1S/C26H39N2O2/c1-4-6-7-10-13-28-20-14-17(16(5-2)25(28)30)22-21(28)15-26(24(22)29)18-11-8-9-12-19(18)27(3)23(20)26/h8-9,11-12,16-17,20-25,29-30H,4-7,10,13-15H2,1-3H3/q+1/t16-,17+,20?,21+,22?,23-,24?,25+,26?,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.61 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154809107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).