(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

C18H22N2O — CID 21123692

IUPAC(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESC=C1c2[nH]c3ccccc3c2[C@H]2C(CC)[C@@H]1CC[N+]2(C)[O-]
InChIInChI=1S/C18H22N2O/c1-4-12-13-9-10-20(3,21)18(12)16-14-7-5-6-8-15(14)19-17(16)11(13)2/h5-8,12-13,18-19H,2,4,9-10H2,1,3H3/t12?,13-,18-,20?/m1/s1
InChIKeyMCEMXDSSQGCWRL-KQCVQARRSA-N
MW282.39 g/mol
LogP4.23
Rot. Bonds1

About (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (PubChem CID 21123692) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
PubChem CID21123692
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESC=C1c2[nH]c3ccccc3c2[C@H]2C(CC)[C@@H]1CC[N+]2(C)[O-]
InChIInChI=1S/C18H22N2O/c1-4-12-13-9-10-20(3,21)18(12)16-14-7-5-6-8-15(14)19-17(16)11(13)2/h5-8,12-13,18-19H,2,4,9-10H2,1,3H3/t12?,13-,18-,20?/m1/s1
InChIKeyMCEMXDSSQGCWRL-KQCVQARRSA-N
XLogP4.23
TPSA38.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene with MolForge

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Related Compounds

(1S,12R,16S)-16-ethyl-15-methyl-11-methylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 3034419
(1R,12S,16S)-16-ethyl-11-methylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one
CID 71658375
2-[2-(dimethylamino)ethyl]-3-ethyl-1-methylidene-2,3,4,9-tetrahydrocarbazole-4-carbonitrile
CID 610036
bis(9H-carbazole);propane
CID 90987002
(2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile
CID 11811117
methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163186824
(4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole
CID 9350450
3-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 10511740
3-(azepan-4-yl)-2-methyl-1H-indole
CID 82288280
11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene
CID 139198359
ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate
CID 134194719
1-pentan-2-yl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 173176510

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (CID 21123692) is (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is C=C1c2[nH]c3ccccc3c2[C@H]2C(CC)[C@@H]1CC[N+]2(C)[O-].
What is the InChIKey of (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The InChIKey is MCEMXDSSQGCWRL-KQCVQARRSA-N. The full InChI is InChI=1S/C18H22N2O/c1-4-12-13-9-10-20(3,21)18(12)16-14-7-5-6-8-15(14)19-17(16)11(13)2/h5-8,12-13,18-19H,2,4,9-10H2,1,3H3/t12?,13-,18-,20?/m1/s1.
What are the key properties of (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene has a molecular weight of 282.39 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 21123692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).