bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide

C26H46Br2F6N6O6S2 — CID 159754263

About bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide

bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide (PubChem CID 159754263) has the molecular formula C26H46Br2F6N6O6S2 and a molecular weight of 876.62 g/mol. Its IUPAC name is bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide.

Molecular Properties

• Compound Name: bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide
• PubChem CID: 159754263
• Molecular Formula: C26H46Br2F6N6O6S2
• Molecular Weight: 876.62 g/mol
• Exact Mass: 874.12
• IUPAC Name: bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide
• SMILES: C.C.C.C.CCBr.CCOS(=O)(=O)C(F)(F)F.CN(C)c1cc[n+](C#N)cc1.CN(C)c1cc[n+](C#N)cc1.O=S(=O)([O-])C(F)(F)F.[Br-]
• InChI: InChI=1S/2C8H10N3.C3H5F3O3S.C2H5Br.CHF3O3S.4CH4.BrH/c2*1-10(2)8-3-5-11(7-9)6-4-8;1-2-9-10(7,8)3(4,5)6;1-2-3;2-1(3,4)8(5,6)7;;;;;/h2*3-6H,1-2H3;2H2,1H3;2H2,1H3;(H,5,6,7);4*1H4;1H/q2*+1;;;;;;;;/p-2
• InChIKey: JZPDRILBMSGSQD-UHFFFAOYSA-L
• XLogP: 2.61
• TPSA: 162.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	876.62
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide?

The IUPAC name of bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide (CID 159754263) is bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide.

What is the SMILES notation for bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide?

The canonical SMILES for bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide is C.C.C.C.CCBr.CCOS(=O)(=O)C(F)(F)F.CN(C)c1cc[n+](C#N)cc1.CN(C)c1cc[n+](C#N)cc1.O=S(=O)([O-])C(F)(F)F.[Br-].

What is the InChIKey of bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide?

The InChIKey is JZPDRILBMSGSQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10N3.C3H5F3O3S.C2H5Br.CHF3O3S.4CH4.BrH/c2*1-10(2)8-3-5-11(7-9)6-4-8;1-2-9-10(7,8)3(4,5)6;1-2-3;2-1(3,4)8(5,6)7;;;;;/h2*3-6H,1-2H3;2H2,1H3;2H2,1H3;(H,5,6,7);4*1H4;1H/q2*+1;;;;;;;;/p-2.

What are the key properties of bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide?

bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide has a molecular weight of 876.62 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bromoethane;bis(4-(dimethylamino)pyridin-1-ium-1-carbonitrile);ethyl trifluoromethanesulfonate;methane;trifluoromethanesulfonate;bromide is sourced from PubChem (CID 159754263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).