benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate

C32H42F6NO8P — CID 10996152

IUPACbenzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1
InChIInChI=1S/C32H41NO8.F6P/c1-2-6-27(7-3-1)25-33-26-28-22-29-24-30(23-28)39-19-15-35-11-13-37-17-21-41-32-9-5-4-8-31(32)40-20-16-36-12-10-34-14-18-38-29;1-7(2,3,4,5)6/h1-9,22-24,33H,10-21,25-26H2;/q;-1/p+1
InChIKeyLERRLESJLXEAHE-UHFFFAOYSA-O
MW713.65 g/mol
LogP6.63
Rot. Bonds4

About benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate

benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate (PubChem CID 10996152) has the molecular formula C32H42F6NO8P and a molecular weight of 713.65 g/mol. Its IUPAC name is benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate.

Molecular Properties

Compound Namebenzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate
PubChem CID10996152
Molecular FormulaC32H42F6NO8P
Molecular Weight713.65 g/mol
Exact Mass713.26
IUPAC Namebenzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1
InChIInChI=1S/C32H41NO8.F6P/c1-2-6-27(7-3-1)25-33-26-28-22-29-24-30(23-28)39-19-15-35-11-13-37-17-21-41-32-9-5-4-8-31(32)40-20-16-36-12-10-34-14-18-38-29;1-7(2,3,4,5)6/h1-9,22-24,33H,10-21,25-26H2;/q;-1/p+1
InChIKeyLERRLESJLXEAHE-UHFFFAOYSA-O
XLogP6.63
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.65
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate with MolForge

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Related Compounds

Dibenzylamine, 3,4,5,3',4',5'-hexamethoxy-
CID 37063
2-[[4-[[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]methyl]phenyl]methylamino]ethanol
CID 162645466
4-[4-[[(3,4,5-Trimethoxyphenyl)methylamino]methyl]phenoxy]benzonitrile
CID 122189320
1-(4-methoxyphenyl)-N-(3,4,5-trimethoxybenzyl)methanamine
CID 714964
N-[[4-[[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]methyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 162655647
Dibenzylamine, 3,3',4,4',5,5'-hexamethoxy-, hydrochloride
CID 58192
1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxybenzyl)methanamine
CID 738560
Triethyl-{3-[hydroxy-(2-methoxy-3-tetradecyloxy-phenoxy)-phosphoryloxy]-benzyl}-ammonium
CID 14992529
1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 16388990
N,N'-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 44458732
1-[[3-Methoxy-4-[3-methoxy-2-[(4-methoxyphenyl)methoxy]-5-propylphenoxy]phenyl]methyl]piperidine
CID 172448545
1-[[3-Methoxy-4-[3-methoxy-2-[(4-methoxyphenyl)methoxy]-5-prop-2-enylphenoxy]phenyl]methyl]pyrrolidine
CID 172453456

Frequently Asked Questions

What is the IUPAC name of benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
The IUPAC name of benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate (CID 10996152) is benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate.
What is the SMILES notation for benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
The canonical SMILES for benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1.
What is the InChIKey of benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
The InChIKey is LERRLESJLXEAHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H41NO8.F6P/c1-2-6-27(7-3-1)25-33-26-28-22-29-24-30(23-28)39-19-15-35-11-13-37-17-21-41-32-9-5-4-8-31(32)40-20-16-36-12-10-34-14-18-38-29;1-7(2,3,4,5)6/h1-9,22-24,33H,10-21,25-26H2;/q;-1/p+1.
What are the key properties of benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate has a molecular weight of 713.65 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate is sourced from PubChem (CID 10996152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).