17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride

C20H22ClN3O2 — CID 11516254

IUPAC17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2C.[Cl-]
InChIInChI=1S/C20H22N3O2.ClH/c1-3-23-6-4-5-13-9-14-18(11-16(13)23)25-19-12-17-20(10-15(19)21-14)24-8-7-22(17)2;/h9-12H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeySRSDPYSLNRGYFY-UHFFFAOYSA-M
MW371.87 g/mol
LogP-0.97
Rot. Bonds1

About 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride

17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride (PubChem CID 11516254) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride.

Molecular Properties

Compound Name17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride
PubChem CID11516254
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2C.[Cl-]
InChIInChI=1S/C20H22N3O2.ClH/c1-3-23-6-4-5-13-9-14-18(11-16(13)23)25-19-12-17-20(10-15(19)21-14)24-8-7-22(17)2;/h9-12H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeySRSDPYSLNRGYFY-UHFFFAOYSA-M
XLogP-0.97
TPSA37.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride?
The IUPAC name of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride (CID 11516254) is 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride.
What is the SMILES notation for 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride?
The canonical SMILES for 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride is CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2C.[Cl-].
What is the InChIKey of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride?
The InChIKey is SRSDPYSLNRGYFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N3O2.ClH/c1-3-23-6-4-5-13-9-14-18(11-16(13)23)25-19-12-17-20(10-15(19)21-14)24-8-7-22(17)2;/h9-12H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride?
17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride has a molecular weight of 371.87 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene chloride is sourced from PubChem (CID 11516254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).