(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

C29H45N2O2+ — CID 124839365

IUPAC(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
SMILESCCCCCCCCC[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/C29H45N2O2/c1-4-6-7-8-9-10-13-16-31-23-17-20(19(5-2)28(31)33)25-24(31)18-29(27(25)32)21-14-11-12-15-22(21)30(3)26(23)29/h11-12,14-15,19-20,23-28,32-33H,4-10,13,16-18H2,1-3H3/q+1/t19-,20+,23-,24-,25-,26-,27-,28+,29+,31-/m0/s1
InChIKeyHULQLTYDKCDRDQ-YHAKZKHWSA-N
MW453.69 g/mol
LogP4.82
Rot. Bonds9

About (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

(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 (PubChem CID 124839365) has the molecular formula C29H45N2O2+ and a molecular weight of 453.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124839365
Molecular FormulaC29H45N2O2+
Molecular Weight453.69 g/mol
Exact Mass453.35
IUPAC Name(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
SMILESCCCCCCCCC[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/C29H45N2O2/c1-4-6-7-8-9-10-13-16-31-23-17-20(19(5-2)28(31)33)25-24(31)18-29(27(25)32)21-14-11-12-15-22(21)30(3)26(23)29/h11-12,14-15,19-20,23-28,32-33H,4-10,13,16-18H2,1-3H3/q+1/t19-,20+,23-,24-,25-,26-,27-,28+,29+,31-/m0/s1
InChIKeyHULQLTYDKCDRDQ-YHAKZKHWSA-N
XLogP4.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.69
LogP ≤ 54.82
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 (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 with MolForge

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Related Compounds

(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,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,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
(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,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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCC[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,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?
The InChIKey is HULQLTYDKCDRDQ-YHAKZKHWSA-N. The full InChI is InChI=1S/C29H45N2O2/c1-4-6-7-8-9-10-13-16-31-23-17-20(19(5-2)28(31)33)25-24(31)18-29(27(25)32)21-14-11-12-15-22(21)30(3)26(23)29/h11-12,14-15,19-20,23-28,32-33H,4-10,13,16-18H2,1-3H3/q+1/t19-,20+,23-,24-,25-,26-,27-,28+,29+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.69 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124839365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).