11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol

C23H17N2S+ — CID 170684585

About 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol

11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol (PubChem CID 170684585) has the molecular formula C23H17N2S+ and a molecular weight of 353.47 g/mol. Its IUPAC name is 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol.

Molecular Properties

• Compound Name: 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol
• PubChem CID: 170684585
• Molecular Formula: C23H17N2S+
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.11
• IUPAC Name: 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol
• SMILES: Cc1ccc2c3ccccc3n3c4cc(S)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C23H16N2S/c1-13-7-8-17-16-5-3-4-6-18(16)25-19-12-15(26)11-14-9-10-24(2)23(21(14)19)20(13)22(17)25/h3-12H,1-2H3/p+1
• InChIKey: UZUSPFHDRCRGKP-UHFFFAOYSA-O
• XLogP: 5.41
• TPSA: 8.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol?

The IUPAC name of 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol (CID 170684585) is 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol.

What is the SMILES notation for 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol?

The canonical SMILES for 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol is Cc1ccc2c3ccccc3n3c4cc(S)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol?

The InChIKey is UZUSPFHDRCRGKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H16N2S/c1-13-7-8-17-16-5-3-4-6-18(16)25-19-12-15(26)11-14-9-10-24(2)23(21(14)19)20(13)22(17)25/h3-12H,1-2H3/p+1.

What are the key properties of 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol?

11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol has a molecular weight of 353.47 g/mol, XLogP of 5.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol is sourced from PubChem (CID 170684585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).