bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane

C33H61BrN2+2 — CID 145263417

About bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane

bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane (PubChem CID 145263417) has the molecular formula C33H61BrN2+2 and a molecular weight of 565.77 g/mol. Its IUPAC name is bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane.

Molecular Properties

• Compound Name: bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane
• PubChem CID: 145263417
• Molecular Formula: C33H61BrN2+2
• Molecular Weight: 565.77 g/mol
• Exact Mass: 564.40
• IUPAC Name: bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane
• SMILES: C=C/C=C(\C=C/C)c1cc[n+](CCCC[NH+](C)C)cc1.CBr.CCCCCCCCCCCCCC
• InChI: InChI=1S/C18H27N2.C14H30.CH3Br/c1-5-9-17(10-6-2)18-11-15-20(16-12-18)14-8-7-13-19(3)4;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2/h5-6,9-12,15-16H,1,7-8,13-14H2,2-4H3;3-14H2,1-2H3;1H3/q+1;;/p+1/b10-6-,17-9+
• InChIKey: KYXHHEMHCLNQFT-QRXGESRXSA-O
• XLogP: 8.76
• TPSA: 8.32 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane?

The IUPAC name of bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane (CID 145263417) is bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane.

What is the SMILES notation for bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane?

The canonical SMILES for bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane is C=C/C=C(\C=C/C)c1cc[n+](CCCC[NH+](C)C)cc1.CBr.CCCCCCCCCCCCCC.

What is the InChIKey of bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane?

The InChIKey is KYXHHEMHCLNQFT-QRXGESRXSA-O. The full InChI is InChI=1S/C18H27N2.C14H30.CH3Br/c1-5-9-17(10-6-2)18-11-15-20(16-12-18)14-8-7-13-19(3)4;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2/h5-6,9-12,15-16H,1,7-8,13-14H2,2-4H3;3-14H2,1-2H3;1H3/q+1;;/p+1/b10-6-,17-9+;;.

What are the key properties of bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane?

bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane has a molecular weight of 565.77 g/mol, XLogP of 8.76, 19 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bromomethane;4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]butyl-dimethylazanium;tetradecane is sourced from PubChem (CID 145263417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).