benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)

C107H168B2Cl6N2 — CID 160761607

IUPACbenzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[B-](c1ccc(C)c(Cl)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.CCCCCCCCCCCC[B-](c1ccc(C)c(Cl)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/2C33H43BCl3.C25H46N.C16H36N/c2*1-5-6-7-8-9-10-11-12-13-14-21-34(28-18-15-25(2)31(35)22-28,29-19-16-26(3)32(36)23-29)30-20-17-27(4)33(37)24-30;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2*15-20,22-24H,5-14,21H2,1-4H3;17-19,21-22H,4-16,20,23-24H2,1-3H3;5-16H2,1-4H3/q2*-1;2*+1
InChIKeyRYDJJDWVBMTDLH-UHFFFAOYSA-N
MW1716.88 g/mol
LogP32.67
Rot. Bonds57

About benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)

benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide) (PubChem CID 160761607) has the molecular formula C107H168B2Cl6N2 and a molecular weight of 1716.88 g/mol. Its IUPAC name is benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide).

Molecular Properties

Compound Namebenzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)
PubChem CID160761607
Molecular FormulaC107H168B2Cl6N2
Molecular Weight1716.88 g/mol
Exact Mass1713.15
IUPAC Namebenzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[B-](c1ccc(C)c(Cl)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.CCCCCCCCCCCC[B-](c1ccc(C)c(Cl)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/2C33H43BCl3.C25H46N.C16H36N/c2*1-5-6-7-8-9-10-11-12-13-14-21-34(28-18-15-25(2)31(35)22-28,29-19-16-26(3)32(36)23-29)30-20-17-27(4)33(37)24-30;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2*15-20,22-24H,5-14,21H2,1-4H3;17-19,21-22H,4-16,20,23-24H2,1-3H3;5-16H2,1-4H3/q2*-1;2*+1
InChIKeyRYDJJDWVBMTDLH-UHFFFAOYSA-N
XLogP32.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds57
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001716.88
LogP ≤ 532.67
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

(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
CID 176748771
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
CID 175396527
CID 175396527
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079

Frequently Asked Questions

What is the IUPAC name of benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)?
The IUPAC name of benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide) (CID 160761607) is benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide).
What is the SMILES notation for benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)?
The canonical SMILES for benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide) is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[B-](c1ccc(C)c(Cl)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.CCCCCCCCCCCC[B-](c1ccc(C)c(Cl)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)?
The InChIKey is RYDJJDWVBMTDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H43BCl3.C25H46N.C16H36N/c2*1-5-6-7-8-9-10-11-12-13-14-21-34(28-18-15-25(2)31(35)22-28,29-19-16-26(3)32(36)23-29)30-20-17-27(4)33(37)24-30;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2*15-20,22-24H,5-14,21H2,1-4H3;17-19,21-22H,4-16,20,23-24H2,1-3H3;5-16H2,1-4H3/q2*-1;2*+1.
What are the key properties of benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)?
benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide) has a molecular weight of 1716.88 g/mol, XLogP of 32.67, 57 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide) is sourced from PubChem (CID 160761607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).