6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide

C70H75BBrIN8O4 — CID 157261639

About 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide

6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide (PubChem CID 157261639) has the molecular formula C70H75BBrIN8O4 and a molecular weight of 1310.04 g/mol. Its IUPAC name is 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide.

Molecular Properties

• Compound Name: 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide
• PubChem CID: 157261639
• Molecular Formula: C70H75BBrIN8O4
• Molecular Weight: 1310.04 g/mol
• Exact Mass: 1308.42
• IUPAC Name: 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide
• SMILES: C.C.CC(=O)[O-].CN(C)c1ccc2cc(-c3cc[n+](C)cc3)ccc2c1.CN(C)c1ccc2cc(-c3cc[n+](C)cc3)ccc2c1.Nc1ccc2cc(-c3ccncc3)ccc2c1.Nc1ccc2cc(Br)ccc2c1.OB(O)c1ccncc1.[I-]
• InChI: InChI=1S/2C18H19N2.C15H12N2.C10H8BrN.C5H6BNO2.C2H4O2.2CH4.HI/c2*1-19(2)18-7-6-16-12-15(4-5-17(16)13-18)14-8-10-20(3)11-9-14;16-15-4-3-13-9-12(1-2-14(13)10-15)11-5-7-17-8-6-11;11-9-3-1-8-6-10(12)4-2-7(8)5-9;8-6(9)5-1-3-7-4-2-5;1-2(3)4;;;/h2*4-13H,1-3H3;1-10H,16H2;1-6H,12H2;1-4,8-9H;1H3,(H,3,4);2*1H4;1H/q2*+1;;;;;;;/p-2
• InChIKey: LOBFDVWREFEZOE-UHFFFAOYSA-L
• XLogP: 9.26
• TPSA: 172.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.04
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide?

The IUPAC name of 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide (CID 157261639) is 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide.

What is the SMILES notation for 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide?

The canonical SMILES for 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide is C.C.CC(=O)[O-].CN(C)c1ccc2cc(-c3cc[n+](C)cc3)ccc2c1.CN(C)c1ccc2cc(-c3cc[n+](C)cc3)ccc2c1.Nc1ccc2cc(-c3ccncc3)ccc2c1.Nc1ccc2cc(Br)ccc2c1.OB(O)c1ccncc1.[I-].

What is the InChIKey of 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide?

The InChIKey is LOBFDVWREFEZOE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H19N2.C15H12N2.C10H8BrN.C5H6BNO2.C2H4O2.2CH4.HI/c2*1-19(2)18-7-6-16-12-15(4-5-17(16)13-18)14-8-10-20(3)11-9-14;16-15-4-3-13-9-12(1-2-14(13)10-15)11-5-7-17-8-6-11;11-9-3-1-8-6-10(12)4-2-7(8)5-9;8-6(9)5-1-3-7-4-2-5;1-2(3)4;;;/h2*4-13H,1-3H3;1-10H,16H2;1-6H,12H2;1-4,8-9H;1H3,(H,3,4);2*1H4;1H/q2*+1;;;;;;;/p-2.

What are the key properties of 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide?

6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide has a molecular weight of 1310.04 g/mol, XLogP of 9.26, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromonaphthalen-2-amine;bis(N,N-dimethyl-6-(1-methylpyridin-1-ium-4-yl)naphthalen-2-amine);methane;pyridin-4-ylboronic acid;6-pyridin-4-ylnaphthalen-2-amine;acetate;iodide is sourced from PubChem (CID 157261639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).