3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C30H26NOS+ — CID 168733413

About 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733413) has the molecular formula C30H26NOS+ and a molecular weight of 448.61 g/mol. Its IUPAC name is 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733413
• Molecular Formula: C30H26NOS+
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.17
• IUPAC Name: 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• SMILES: Cc1c2c(cc3ccccc13)Sc1cc3ccc(C4CCOCC4)cc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C30H26NOS/c1-18-23-6-4-3-5-21(23)16-26-28(18)30-29-24(9-12-31(30)2)25-15-20(19-10-13-32-14-11-19)7-8-22(25)17-27(29)33-26/h3-9,12,15-17,19H,10-11,13-14H2,1-2H3/q+1
• InChIKey: UCABLYXCXMCPAJ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168733413) is 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1c2c(cc3ccccc13)Sc1cc3ccc(C4CCOCC4)cc3c3cc[n+](C)c-2c13.

What is the InChIKey of 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The InChIKey is UCABLYXCXMCPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NOS/c1-18-23-6-4-3-5-21(23)16-26-28(18)30-29-24(9-12-31(30)2)25-15-20(19-10-13-32-14-11-19)7-8-22(25)17-27(29)33-26/h3-9,12,15-17,19H,10-11,13-14H2,1-2H3/q+1.

What are the key properties of 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 448.61 g/mol, XLogP of 7.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,24-dimethyl-18-(oxan-4-yl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).