4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide

C26H24Cl2N3O2+ — CID 18715108

About 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide

4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide (PubChem CID 18715108) has the molecular formula C26H24Cl2N3O2+ and a molecular weight of 481.40 g/mol. Its IUPAC name is 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide
• PubChem CID: 18715108
• Molecular Formula: C26H24Cl2N3O2+
• Molecular Weight: 481.40 g/mol
• Exact Mass: 480.12
• IUPAC Name: 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide
• SMILES: O=C(Nc1cc[n+](O)cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C26H23Cl2N3O2/c27-20-3-5-23-18(15-20)1-2-19-16-21(28)4-6-24(19)25(23)17-7-11-30(12-8-17)26(32)29-22-9-13-31(33)14-10-22/h3-6,9-10,13-16,33H,1-2,7-8,11-12H2/p+1
• InChIKey: SHSBAZCJKYTELX-UHFFFAOYSA-O
• XLogP: 5.75
• TPSA: 56.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide?

The IUPAC name of 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide (CID 18715108) is 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide.

What is the SMILES notation for 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide?

The canonical SMILES for 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide is O=C(Nc1cc[n+](O)cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)ccc32)CC1.

What is the InChIKey of 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide?

The InChIKey is SHSBAZCJKYTELX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23Cl2N3O2/c27-20-3-5-23-18(15-20)1-2-19-16-21(28)4-6-24(19)25(23)17-7-11-30(12-8-17)26(32)29-22-9-13-31(33)14-10-22/h3-6,9-10,13-16,33H,1-2,7-8,11-12H2/p+1.

What are the key properties of 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide?

4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide has a molecular weight of 481.40 g/mol, XLogP of 5.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N-(1-hydroxypyridin-1-ium-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 18715108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).