potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide

C48H63BrClIKN3 — CID 157200316

IUPACpotassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide
SMILESC=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(c2ccccc2)C(C)CC)cc1.CCC(C)Br.CCC(C)Nc1ccccc1.Nc1ccccc1.[I-].[K+]
InChIInChI=1S/C19H23N.C10H15N.C9H9Cl.C6H7N.C4H9Br.HI.K/c1-4-16(3)20(19-9-7-6-8-10-19)15-18-13-11-17(5-2)12-14-18;1-3-9(2)11-10-7-5-4-6-8-10;1-2-8-3-5-9(7-10)6-4-8;7-6-4-2-1-3-5-6;1-3-4(2)5;;/h5-14,16H,2,4,15H2,1,3H3;4-9,11H,3H2,1-2H3;2-6H,1,7H2;1-5H,7H2;4H,3H2,1-2H3;1H;/q;;;;;;+1/p-1
InChIKeyAQSLOWYLQOZSEO-UHFFFAOYSA-M
MW963.41 g/mol
LogP8.56
Rot. Bonds12

About potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide

potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide (PubChem CID 157200316) has the molecular formula C48H63BrClIKN3 and a molecular weight of 963.41 g/mol. Its IUPAC name is potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide.

Molecular Properties

Compound Namepotassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide
PubChem CID157200316
Molecular FormulaC48H63BrClIKN3
Molecular Weight963.41 g/mol
Exact Mass961.26
IUPAC Namepotassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide
SMILESC=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(c2ccccc2)C(C)CC)cc1.CCC(C)Br.CCC(C)Nc1ccccc1.Nc1ccccc1.[I-].[K+]
InChIInChI=1S/C19H23N.C10H15N.C9H9Cl.C6H7N.C4H9Br.HI.K/c1-4-16(3)20(19-9-7-6-8-10-19)15-18-13-11-17(5-2)12-14-18;1-3-9(2)11-10-7-5-4-6-8-10;1-2-8-3-5-9(7-10)6-4-8;7-6-4-2-1-3-5-6;1-3-4(2)5;;/h5-14,16H,2,4,15H2,1,3H3;4-9,11H,3H2,1-2H3;2-6H,1,7H2;1-5H,7H2;4H,3H2,1-2H3;1H;/q;;;;;;+1/p-1
InChIKeyAQSLOWYLQOZSEO-UHFFFAOYSA-M
XLogP8.56
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.41
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide?
The IUPAC name of potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide (CID 157200316) is potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide.
What is the SMILES notation for potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide?
The canonical SMILES for potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide is C=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(c2ccccc2)C(C)CC)cc1.CCC(C)Br.CCC(C)Nc1ccccc1.Nc1ccccc1.[I-].[K+].
What is the InChIKey of potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide?
The InChIKey is AQSLOWYLQOZSEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N.C10H15N.C9H9Cl.C6H7N.C4H9Br.HI.K/c1-4-16(3)20(19-9-7-6-8-10-19)15-18-13-11-17(5-2)12-14-18;1-3-9(2)11-10-7-5-4-6-8-10;1-2-8-3-5-9(7-10)6-4-8;7-6-4-2-1-3-5-6;1-3-4(2)5;;/h5-14,16H,2,4,15H2,1,3H3;4-9,11H,3H2,1-2H3;2-6H,1,7H2;1-5H,7H2;4H,3H2,1-2H3;1H;/q;;;;;;+1/p-1.
What are the key properties of potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide?
potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide has a molecular weight of 963.41 g/mol, XLogP of 8.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide is sourced from PubChem (CID 157200316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).