azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene

C34H54ClN — CID 88769384

IUPACazane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene
SMILESC=Cc1c(CCl)c(CCCCCC)c(CCCCCC)c(CCCCCC)c1Cc1ccccc1.N
InChIInChI=1S/C34H51Cl.H3N/c1-5-9-12-18-23-30-31(24-19-13-10-6-2)33(26-28-21-16-15-17-22-28)29(8-4)34(27-35)32(30)25-20-14-11-7-3;/h8,15-17,21-22H,4-7,9-14,18-20,23-27H2,1-3H3;1H3
InChIKeyXHUUQEZRTKUWNH-UHFFFAOYSA-N
MW512.27 g/mol
LogP11.19
Rot. Bonds19

About azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene

azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene (PubChem CID 88769384) has the molecular formula C34H54ClN and a molecular weight of 512.27 g/mol. Its IUPAC name is azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene.

Molecular Properties

Compound Nameazane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene
PubChem CID88769384
Molecular FormulaC34H54ClN
Molecular Weight512.27 g/mol
Exact Mass511.39
IUPAC Nameazane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene
SMILESC=Cc1c(CCl)c(CCCCCC)c(CCCCCC)c(CCCCCC)c1Cc1ccccc1.N
InChIInChI=1S/C34H51Cl.H3N/c1-5-9-12-18-23-30-31(24-19-13-10-6-2)33(26-28-21-16-15-17-22-28)29(8-4)34(27-35)32(30)25-20-14-11-7-3;/h8,15-17,21-22H,4-7,9-14,18-20,23-27H2,1-3H3;1H3
InChIKeyXHUUQEZRTKUWNH-UHFFFAOYSA-N
XLogP11.19
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.27
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride
CID 174486040
1,2-bis(ethenyl)benzene;hexylbenzene
CID 175593213
azane;tetradecylbenzene
CID 70503489
ethenylsilane;heptylbenzene
CID 174982410
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423

Frequently Asked Questions

What is the IUPAC name of azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene?
The IUPAC name of azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene (CID 88769384) is azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene.
What is the SMILES notation for azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene?
The canonical SMILES for azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene is C=Cc1c(CCl)c(CCCCCC)c(CCCCCC)c(CCCCCC)c1Cc1ccccc1.N.
What is the InChIKey of azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene?
The InChIKey is XHUUQEZRTKUWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51Cl.H3N/c1-5-9-12-18-23-30-31(24-19-13-10-6-2)33(26-28-21-16-15-17-22-28)29(8-4)34(27-35)32(30)25-20-14-11-7-3;/h8,15-17,21-22H,4-7,9-14,18-20,23-27H2,1-3H3;1H3.
What are the key properties of azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene?
azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene has a molecular weight of 512.27 g/mol, XLogP of 11.19, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene is sourced from PubChem (CID 88769384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).