(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene

C19H27N2+ — CID 11870893

IUPAC(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
SMILESCC[C@@H]1C[NH+]2CC[C@]34c5ccccc5N[C@@H]3[C@@H](C)[C@H]1C[C@H]24
InChIInChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/p+1/t12-,13+,14+,17-,18+,19+/m0/s1
InChIKeyKNZUAMRYQXIWSR-KFNSLGPQSA-O
MW283.44 g/mol
LogP2.07
Rot. Bonds1

About (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene

(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene (PubChem CID 11870893) has the molecular formula C19H27N2+ and a molecular weight of 283.44 g/mol. Its IUPAC name is (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
PubChem CID11870893
Molecular FormulaC19H27N2+
Molecular Weight283.44 g/mol
Exact Mass283.22
IUPAC Name(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
SMILESCC[C@@H]1C[NH+]2CC[C@]34c5ccccc5N[C@@H]3[C@@H](C)[C@H]1C[C@H]24
InChIInChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/p+1/t12-,13+,14+,17-,18+,19+/m0/s1
InChIKeyKNZUAMRYQXIWSR-KFNSLGPQSA-O
XLogP2.07
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene with MolForge

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Related Compounds

(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040
methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 135397910
(1S,9R,10R,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900299
(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900305
(1S,9S,11S,17S)-12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 22213551
[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 86289343
1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol
CID 12868132
[(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 171041803
3,3-dibromo-2-ethyl-1,2-dihydroindole
CID 176573837

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The IUPAC name of (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene (CID 11870893) is (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene.
What is the SMILES notation for (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The canonical SMILES for (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene is CC[C@@H]1C[NH+]2CC[C@]34c5ccccc5N[C@@H]3[C@@H](C)[C@H]1C[C@H]24.
What is the InChIKey of (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The InChIKey is KNZUAMRYQXIWSR-KFNSLGPQSA-O. The full InChI is InChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/p+1/t12-,13+,14+,17-,18+,19+/m0/s1.
What are the key properties of (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene has a molecular weight of 283.44 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene is sourced from PubChem (CID 11870893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).