5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene

C33H36NOS+ — CID 168732567

IUPAC5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccsc13)Oc1cc3cc(CC(C)(C)C)ccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C33H36NOS/c1-19-27-29-28-23(11-13-34(29)8)22-10-9-20(17-32(2,3)4)15-21(22)16-26(28)35-30(27)25(18-33(5,6)7)24-12-14-36-31(19)24/h9-16H,17-18H2,1-8H3/q+1
InChIKeyPOXZLJTYGPTFQK-UHFFFAOYSA-N
MW494.72 g/mol
LogP9.29
Rot. Bonds2

About 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene

5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene (PubChem CID 168732567) has the molecular formula C33H36NOS+ and a molecular weight of 494.72 g/mol. Its IUPAC name is 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene.

Molecular Properties

Compound Name5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene
PubChem CID168732567
Molecular FormulaC33H36NOS+
Molecular Weight494.72 g/mol
Exact Mass494.25
IUPAC Name5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccsc13)Oc1cc3cc(CC(C)(C)C)ccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C33H36NOS/c1-19-27-29-28-23(11-13-34(29)8)22-10-9-20(17-32(2,3)4)15-21(22)16-26(28)35-30(27)25(18-33(5,6)7)24-12-14-36-31(19)24/h9-16H,17-18H2,1-8H3/q+1
InChIKeyPOXZLJTYGPTFQK-UHFFFAOYSA-N
XLogP9.29
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene?
The IUPAC name of 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene (CID 168732567) is 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene.
What is the SMILES notation for 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene?
The canonical SMILES for 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene is Cc1c2c(c(CC(C)(C)C)c3ccsc13)Oc1cc3cc(CC(C)(C)C)ccc3c3cc[n+](C)c-2c13.
What is the InChIKey of 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene?
The InChIKey is POXZLJTYGPTFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36NOS/c1-19-27-29-28-23(11-13-34(29)8)22-10-9-20(17-32(2,3)4)15-21(22)16-26(28)35-30(27)25(18-33(5,6)7)24-12-14-36-31(19)24/h9-16H,17-18H2,1-8H3/q+1.
What are the key properties of 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene?
5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene has a molecular weight of 494.72 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-bis(2,2-dimethylpropyl)-12,15-dimethyl-23-oxa-17-thia-12-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1(24),2,4,6,8,10,12,14,16(20),18,21-undecaene is sourced from PubChem (CID 168732567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).