10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene

C33H36NOS+ — CID 164722487

About 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene

10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene (PubChem CID 164722487) has the molecular formula C33H36NOS+ and a molecular weight of 494.72 g/mol. Its IUPAC name is 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene.

Molecular Properties

• Compound Name: 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene
• PubChem CID: 164722487
• Molecular Formula: C33H36NOS+
• Molecular Weight: 494.72 g/mol
• Exact Mass: 494.25
• IUPAC Name: 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene
• SMILES: Cc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c(CC(C)(C)C)csc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C33H36NOS/c1-19-21-11-9-10-12-22(21)25(17-33(5,6)7)30-27(19)29-28-23(13-14-34(29)8)31-24(15-26(28)35-30)20(18-36-31)16-32(2,3)4/h9-15,18H,16-17H2,1-8H3/q+1
• InChIKey: UHHPRKABNWNRCL-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.72
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene?

The IUPAC name of 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene (CID 164722487) is 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene.

What is the SMILES notation for 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene?

The canonical SMILES for 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene is Cc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c(CC(C)(C)C)csc3c3cc[n+](C)c-2c13.

What is the InChIKey of 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene?

The InChIKey is UHHPRKABNWNRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36NOS/c1-19-21-11-9-10-12-22(21)25(17-33(5,6)7)30-27(19)29-28-23(13-14-34(29)8)31-24(15-26(28)35-30)20(18-36-31)16-32(2,3)4/h9-15,18H,16-17H2,1-8H3/q+1.

What are the key properties of 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene?

10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-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 10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene is sourced from PubChem (CID 164722487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).