(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol

C22H34NO2+ — CID 135901081

IUPAC(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
SMILESC=C1C2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C=[N+](CCO)C5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C22H34NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h14,16-19,24-25H,1,3-13H2,2H3/q+1/t16?,17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyRXGJFLXLQIECAN-LYTVKOCBSA-N
MW344.52 g/mol
LogP3.00
Rot. Bonds2

About (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol

(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol (PubChem CID 135901081) has the molecular formula C22H34NO2+ and a molecular weight of 344.52 g/mol. Its IUPAC name is (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol.

Molecular Properties

Compound Name(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
PubChem CID135901081
Molecular FormulaC22H34NO2+
Molecular Weight344.52 g/mol
Exact Mass344.26
IUPAC Name(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
SMILESC=C1C2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C=[N+](CCO)C5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C22H34NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h14,16-19,24-25H,1,3-13H2,2H3/q+1/t16?,17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyRXGJFLXLQIECAN-LYTVKOCBSA-N
XLogP3.00
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride
CID 53461792
(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
CID 98475340
(1R,2S,4S,7S,10S,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 22210006
(7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
CID 134845259
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
(1R,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 15559849
(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 134844965
(1S,2S,4R,6R,7R,10R,11S)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
CID 162978825
[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate
CID 11383997
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
2-[(1S,2R,4R,5R,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azoniapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-yl]ethyl benzoate
CID 95370479
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
The IUPAC name of (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol (CID 135901081) is (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol.
What is the SMILES notation for (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
The canonical SMILES for (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol is C=C1C2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C=[N+](CCO)C5)[C@@H]3C2)[C@H]1O.
What is the InChIKey of (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
The InChIKey is RXGJFLXLQIECAN-LYTVKOCBSA-N. The full InChI is InChI=1S/C22H34NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h14,16-19,24-25H,1,3-13H2,2H3/q+1/t16?,17-,18-,19+,20+,21+,22+/m1/s1.
What are the key properties of (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol?
(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol has a molecular weight of 344.52 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol is sourced from PubChem (CID 135901081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).