7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene

C26H26NOS+ — CID 166054398

IUPAC7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(C4CCCC4)cc3c[n+]1C)O2
InChIInChI=1S/C26H26NOS/c1-14-9-18-11-15(2)16(3)22-23(18)20(10-14)28-25-24(22)27(4)13-19-12-21(29-26(19)25)17-7-5-6-8-17/h9-13,17H,5-8H2,1-4H3/q+1
InChIKeyVNBOBXSWLMBFFE-UHFFFAOYSA-N
MW400.57 g/mol
LogP7.23
Rot. Bonds1

About 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene

7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene (PubChem CID 166054398) has the molecular formula C26H26NOS+ and a molecular weight of 400.57 g/mol. Its IUPAC name is 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
PubChem CID166054398
Molecular FormulaC26H26NOS+
Molecular Weight400.57 g/mol
Exact Mass400.17
IUPAC Name7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(C4CCCC4)cc3c[n+]1C)O2
InChIInChI=1S/C26H26NOS/c1-14-9-18-11-15(2)16(3)22-23(18)20(10-14)28-25-24(22)27(4)13-19-12-21(29-26(19)25)17-7-5-6-8-17/h9-13,17H,5-8H2,1-4H3/q+1
InChIKeyVNBOBXSWLMBFFE-UHFFFAOYSA-N
XLogP7.23
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene with MolForge

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Related Compounds

3,6,11,15,16-pentamethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053858
6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054064
10-cyclohexyl-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053782
7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053382
trimethyl-(3,14,18,19-tetramethyl-6,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaen-7-yl)silane
CID 166054083
6-(4,4-diethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053176
6-cyclohexyl-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053356
6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053743
8-(cyclopentylmethyl)-3,19,20-trimethyl-15-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053878
9-fluoro-3,14,18,19-tetramethyl-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 166053795
9-cyclopentyl-3,18,19-trimethyl-14-(2-methylpropyl)-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166053415
8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053553

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
The IUPAC name of 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene (CID 166054398) is 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene.
What is the SMILES notation for 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
The canonical SMILES for 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(C4CCCC4)cc3c[n+]1C)O2.
What is the InChIKey of 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
The InChIKey is VNBOBXSWLMBFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26NOS/c1-14-9-18-11-15(2)16(3)22-23(18)20(10-14)28-25-24(22)27(4)13-19-12-21(29-26(19)25)17-7-5-6-8-17/h9-13,17H,5-8H2,1-4H3/q+1.
What are the key properties of 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene has a molecular weight of 400.57 g/mol, XLogP of 7.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene is sourced from PubChem (CID 166054398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).