azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride

C35H58ClN — CID 174486040

IUPACazane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride
SMILESC=Cc1cc(CCCCCCCCCCCCCCCCCC)c(C)c(C)c1Cc1ccccc1.Cl.N
InChIInChI=1S/C35H54.ClH.H3N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-29-33(6-2)35(31(4)30(34)3)28-32-25-22-21-23-26-32;;/h6,21-23,25-26,29H,2,5,7-20,24,27-28H2,1,3-4H3;1H;1H3
InChIKeyVNNVFUNQSKBBKC-UHFFFAOYSA-N
MW528.31 g/mol
LogP11.93
Rot. Bonds20

About azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride

azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride (PubChem CID 174486040) has the molecular formula C35H58ClN and a molecular weight of 528.31 g/mol. Its IUPAC name is azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride.

Molecular Properties

Compound Nameazane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride
PubChem CID174486040
Molecular FormulaC35H58ClN
Molecular Weight528.31 g/mol
Exact Mass527.43
IUPAC Nameazane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride
SMILESC=Cc1cc(CCCCCCCCCCCCCCCCCC)c(C)c(C)c1Cc1ccccc1.Cl.N
InChIInChI=1S/C35H54.ClH.H3N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-29-33(6-2)35(31(4)30(34)3)28-32-25-22-21-23-26-32;;/h6,21-23,25-26,29H,2,5,7-20,24,27-28H2,1,3-4H3;1H;1H3
InChIKeyVNNVFUNQSKBBKC-UHFFFAOYSA-N
XLogP11.93
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.31
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;1-benzyl-3-(chloromethyl)-2-ethenyl-4,5,6-trihexylbenzene
CID 88769384
1,2-bis(ethenyl)benzene;hexylbenzene
CID 175593213
1-ethenyl-2-pentylbenzene
CID 22171756
1-dodecyl-4-ethenyl-2,5-diethylbenzene
CID 142098538
azane;tetradecylbenzene
CID 70503489
1,4-dibenzyl-2-octylbenzene
CID 22921224
1-benzyl-3,5-dioctylbenzene
CID 22920470
ethenylsilane;heptylbenzene
CID 174982410
1,2-bis(ethenyl)-3-octadecylbenzene
CID 18628258
1-benzyl-3-pentadecylbenzene
CID 173121378
octacosylbenzene
CID 14228596
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride?
The IUPAC name of azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride (CID 174486040) is azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride.
What is the SMILES notation for azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride?
The canonical SMILES for azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride is C=Cc1cc(CCCCCCCCCCCCCCCCCC)c(C)c(C)c1Cc1ccccc1.Cl.N.
What is the InChIKey of azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride?
The InChIKey is VNNVFUNQSKBBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54.ClH.H3N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-29-33(6-2)35(31(4)30(34)3)28-32-25-22-21-23-26-32;;/h6,21-23,25-26,29H,2,5,7-20,24,27-28H2,1,3-4H3;1H;1H3.
What are the key properties of azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride?
azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride has a molecular weight of 528.31 g/mol, XLogP of 11.93, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-benzyl-1-ethenyl-3,4-dimethyl-5-octadecylbenzene;hydrochloride is sourced from PubChem (CID 174486040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).