bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane

C54H89BrN3+ — CID 171840937

About bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane

bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane (PubChem CID 171840937) has the molecular formula C54H89BrN3+ and a molecular weight of 860.23 g/mol. Its IUPAC name is bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane.

Molecular Properties

• Compound Name: bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane
• PubChem CID: 171840937
• Molecular Formula: C54H89BrN3+
• Molecular Weight: 860.23 g/mol
• Exact Mass: 858.62
• IUPAC Name: bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane
• SMILES: CBr.CC.CC.CC.CC(C)CCCCCC[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCCCCCN(C)C)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C47H68N3.3C2H6.CH3Br/c1-37(2)22-13-9-10-19-34-49-42-27-16-14-25-40(42)46(3,4)44(49)31-29-38-23-21-24-39(36-38)30-32-45-47(5,6)41-26-15-17-28-43(41)50(45)35-20-12-11-18-33-48(7)8;4*1-2/h14-17,25-32,36-37H,9-13,18-24,33-35H2,1-8H3;3*1-2H3;1H3/q+1
• InChIKey: OGVQYRSZJDLZDQ-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.23
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane?

The IUPAC name of bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane (CID 171840937) is bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane.

What is the SMILES notation for bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane?

The canonical SMILES for bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane is CBr.CC.CC.CC.CC(C)CCCCCC[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCCCCCN(C)C)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane?

The InChIKey is OGVQYRSZJDLZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N3.3C2H6.CH3Br/c1-37(2)22-13-9-10-19-34-49-42-27-16-14-25-40(42)46(3,4)44(49)31-29-38-23-21-24-39(36-38)30-32-45-47(5,6)41-26-15-17-28-43(41)50(45)35-20-12-11-18-33-48(7)8;4*1-2/h14-17,25-32,36-37H,9-13,18-24,33-35H2,1-8H3;3*1-2H3;1H3/q+1;;;;.

What are the key properties of bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane?

bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane has a molecular weight of 860.23 g/mol, XLogP of 16.16, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bromomethane;6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(7-methyloctyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylhexan-1-amine;ethane is sourced from PubChem (CID 171840937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).