diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide

C48H62BN — CID 161058634

IUPACdiheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide
SMILESC=C(C[N+](C)(CCCCCCC)CCCCCCC)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C24H42N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-7-9-11-16-20-25(4,21-17-12-10-8-6-2)22-23(3)24-18-14-13-15-19-24/h1-20H;13-15,18-19H,3,5-12,16-17,20-22H2,1-2,4H3/q-1;+1
InChIKeyUDCCDRIIRPVANW-UHFFFAOYSA-N
MW663.84 g/mol
LogP10.15
Rot. Bonds19

About diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide

diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide (PubChem CID 161058634) has the molecular formula C48H62BN and a molecular weight of 663.84 g/mol. Its IUPAC name is diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide.

Molecular Properties

Compound Namediheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide
PubChem CID161058634
Molecular FormulaC48H62BN
Molecular Weight663.84 g/mol
Exact Mass663.50
IUPAC Namediheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide
SMILESC=C(C[N+](C)(CCCCCCC)CCCCCCC)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C24H42N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-7-9-11-16-20-25(4,21-17-12-10-8-6-2)22-23(3)24-18-14-13-15-19-24/h1-20H;13-15,18-19H,3,5-12,16-17,20-22H2,1-2,4H3/q-1;+1
InChIKeyUDCCDRIIRPVANW-UHFFFAOYSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium
CID 161180099
tributyl(2-phenylprop-2-enyl)azanium
CID 20792578
dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide
CID 159524778
tetrakis(4-fluorophenyl)boranuide;tridodecyl(methyl)azanium
CID 90018831
trimethyl(2-phenylprop-2-enyl)azanium
CID 10901234
2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium
CID 20792573
methyl-(2-methylprop-2-enyl)-dioctadecylazanium
CID 87481959
methyl(triphenyl)boranuide;tetraoctylazanium
CID 22102131
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
methyl(tetradecyl)azanium;tetraphenylboranuide
CID 175491295
benzyl-methyl-octadecyl-propylazanium
CID 158066807
azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)
CID 142622212

Frequently Asked Questions

What is the IUPAC name of diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide?
The IUPAC name of diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide (CID 161058634) is diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide.
What is the SMILES notation for diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide?
The canonical SMILES for diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide is C=C(C[N+](C)(CCCCCCC)CCCCCCC)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide?
The InChIKey is UDCCDRIIRPVANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C24H42N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-7-9-11-16-20-25(4,21-17-12-10-8-6-2)22-23(3)24-18-14-13-15-19-24/h1-20H;13-15,18-19H,3,5-12,16-17,20-22H2,1-2,4H3/q-1;+1.
What are the key properties of diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide?
diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide has a molecular weight of 663.84 g/mol, XLogP of 10.15, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide is sourced from PubChem (CID 161058634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).