9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

C25H24NOS+ — CID 166053137

IUPAC9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccsc2[n+]1C)O3
InChIInChI=1S/C25H24NOS/c1-15-10-11-17-8-5-9-20-22(17)21(15)23-24(27-20)19(14-16-6-3-4-7-16)18-12-13-28-25(18)26(23)2/h5,8-13,16H,3-4,6-7,14H2,1-2H3/q+1
InChIKeyIGWPAGGTIYMVEG-UHFFFAOYSA-N
MW386.54 g/mol
LogP6.69
Rot. Bonds2

About 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (PubChem CID 166053137) has the molecular formula C25H24NOS+ and a molecular weight of 386.54 g/mol. Its IUPAC name is 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
PubChem CID166053137
Molecular FormulaC25H24NOS+
Molecular Weight386.54 g/mol
Exact Mass386.16
IUPAC Name9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccsc2[n+]1C)O3
InChIInChI=1S/C25H24NOS/c1-15-10-11-17-8-5-9-20-22(17)21(15)23-24(27-20)19(14-16-6-3-4-7-16)18-12-13-28-25(18)26(23)2/h5,8-13,16H,3-4,6-7,14H2,1-2H3/q+1
InChIKeyIGWPAGGTIYMVEG-UHFFFAOYSA-N
XLogP6.69
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
The IUPAC name of 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (CID 166053137) is 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.
What is the SMILES notation for 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
The canonical SMILES for 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is Cc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccsc2[n+]1C)O3.
What is the InChIKey of 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
The InChIKey is IGWPAGGTIYMVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NOS/c1-15-10-11-17-8-5-9-20-22(17)21(15)23-24(27-20)19(14-16-6-3-4-7-16)18-12-13-28-25(18)26(23)2/h5,8-13,16H,3-4,6-7,14H2,1-2H3/q+1.
What are the key properties of 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene has a molecular weight of 386.54 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).