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

C22H34ClNO2 — CID 53461792

IUPAC13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride
SMILESC=C1C2CCC3(CCC4C5(C)CCCC4(C=[N+](CCO)C5)C3C2)C1O.[Cl-]
InChIInChI=1S/C22H34NO2.ClH/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;1H/q+1;/p-1
InChIKeyCTQGDDPQMCXQJW-UHFFFAOYSA-M
MW379.97 g/mol
LogP-0.00
Rot. Bonds2

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

13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride (PubChem CID 53461792) has the molecular formula C22H34ClNO2 and a molecular weight of 379.97 g/mol. Its IUPAC name is 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride.

Molecular Properties

Compound Name13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride
PubChem CID53461792
Molecular FormulaC22H34ClNO2
Molecular Weight379.97 g/mol
Exact Mass379.23
IUPAC Name13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride
SMILESC=C1C2CCC3(CCC4C5(C)CCCC4(C=[N+](CCO)C5)C3C2)C1O.[Cl-]
InChIInChI=1S/C22H34NO2.ClH/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;1H/q+1;/p-1
InChIKeyCTQGDDPQMCXQJW-UHFFFAOYSA-M
XLogP-0.00
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.97
LogP ≤ 5-0.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride?
The IUPAC name of 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) is 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride.
What is the SMILES notation for 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride?
The canonical SMILES for 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride is C=C1C2CCC3(CCC4C5(C)CCCC4(C=[N+](CCO)C5)C3C2)C1O.[Cl-].
What is the InChIKey of 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride?
The InChIKey is CTQGDDPQMCXQJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34NO2.ClH/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;1H/q+1;/p-1.
What are the key properties of 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride?
13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride has a molecular weight of 379.97 g/mol, XLogP of -0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride is sourced from PubChem (CID 53461792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).