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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

C29H32NOS+ — CID 166053415

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-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
SMILESCc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(c(C2CCCC2)c2sccc2[n+]1C)O3
InChIInChI=1S/C29H32NOS/c1-16(2)12-19-14-21-13-17(3)18(4)24-25(21)23(15-19)31-28-26(20-8-6-7-9-20)29-22(10-11-32-29)30(5)27(24)28/h10-11,13-16,20H,6-9,12H2,1-5H3/q+1
InChIKeyCZYAEQNRNBCIDZ-UHFFFAOYSA-N
MW442.65 g/mol
LogP8.12
Rot. Bonds3

About 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

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 (PubChem CID 166053415) has the molecular formula C29H32NOS+ and a molecular weight of 442.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID166053415
Molecular FormulaC29H32NOS+
Molecular Weight442.65 g/mol
Exact Mass442.22
IUPAC Name9-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
SMILESCc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(c(C2CCCC2)c2sccc2[n+]1C)O3
InChIInChI=1S/C29H32NOS/c1-16(2)12-19-14-21-13-17(3)18(4)24-25(21)23(15-19)31-28-26(20-8-6-7-9-20)29-22(10-11-32-29)30(5)27(24)28/h10-11,13-16,20H,6-9,12H2,1-5H3/q+1
InChIKeyCZYAEQNRNBCIDZ-UHFFFAOYSA-N
XLogP8.12
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 58.12
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(c(C2CCCC2)c2sccc2[n+]1C)O3.
What is the InChIKey of 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?
The InChIKey is CZYAEQNRNBCIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NOS/c1-16(2)12-19-14-21-13-17(3)18(4)24-25(21)23(15-19)31-28-26(20-8-6-7-9-20)29-22(10-11-32-29)30(5)27(24)28/h10-11,13-16,20H,6-9,12H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 442.65 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166053415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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