(13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene

C19H23N2+ — CID 10894474

IUPAC(13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene
SMILESC/C=C1/C[N+]23CCc4c([nH]c5ccccc45)[C@@]2(C)[C@H]1CC3
InChIInChI=1S/C19H23N2/c1-3-13-12-21-10-8-15-14-6-4-5-7-17(14)20-18(15)19(21,2)16(13)9-11-21/h3-7,16,20H,8-12H2,1-2H3/q+1/b13-3-/t16-,19+,21?/m0/s1
InChIKeyYKFXXRDKXYTPFL-PBQVUPGISA-N
MW279.41 g/mol
LogP3.74
Rot. Bonds

About (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene

(13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene (PubChem CID 10894474) has the molecular formula C19H23N2+ and a molecular weight of 279.41 g/mol. Its IUPAC name is (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene.

Molecular Properties

Compound Name(13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene
PubChem CID10894474
Molecular FormulaC19H23N2+
Molecular Weight279.41 g/mol
Exact Mass279.19
IUPAC Name(13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene
SMILESC/C=C1/C[N+]23CCc4c([nH]c5ccccc45)[C@@]2(C)[C@H]1CC3
InChIInChI=1S/C19H23N2/c1-3-13-12-21-10-8-15-14-6-4-5-7-17(14)20-18(15)19(21,2)16(13)9-11-21/h3-7,16,20H,8-12H2,1-2H3/q+1/b13-3-/t16-,19+,21?/m0/s1
InChIKeyYKFXXRDKXYTPFL-PBQVUPGISA-N
XLogP3.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methyl (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1-oxido-10-aza-1-azoniatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 129316528
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
methyl (1S,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135397962
2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide
CID 2752150
methyl (1S,2S)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 171904540
methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 10066724
methyl (16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 134974421
(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 800127
(1S,3'S)-3'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 39902695
(1S)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene
CID 119079938
1-(1-methylcyclobutyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 173177273

Frequently Asked Questions

What is the IUPAC name of (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene?
The IUPAC name of (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene (CID 10894474) is (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene.
What is the SMILES notation for (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene?
The canonical SMILES for (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene is C/C=C1/C[N+]23CCc4c([nH]c5ccccc45)[C@@]2(C)[C@H]1CC3.
What is the InChIKey of (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene?
The InChIKey is YKFXXRDKXYTPFL-PBQVUPGISA-N. The full InChI is InChI=1S/C19H23N2/c1-3-13-12-21-10-8-15-14-6-4-5-7-17(14)20-18(15)19(21,2)16(13)9-11-21/h3-7,16,20H,8-12H2,1-2H3/q+1/b13-3-/t16-,19+,21?/m0/s1.
What are the key properties of (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene?
(13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene has a molecular weight of 279.41 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S,15E)-15-ethylidene-13-methyl-11-aza-1-azoniapentacyclo[12.2.2.01,13.04,12.05,10]octadeca-4(12),5,7,9-tetraene is sourced from PubChem (CID 10894474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).