benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate

C32H42F6NO8P — CID 11018008

IUPACbenzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[2H]c1c([2H])c([2H])c2c(c1[2H])OCCOCCOCCOc1ccc(C[NH2+]Cc3ccccc3)cc1OCCOCCOCCO2
InChIInChI=1S/C32H41NO8.F6P/c1-2-6-27(7-3-1)25-33-26-28-10-11-31-32(24-28)41-23-19-37-15-14-35-17-21-39-30-9-5-4-8-29(30)38-20-16-34-12-13-36-18-22-40-31;1-7(2,3,4,5)6/h1-11,24,33H,12-23,25-26H2;/q;-1/p+1/i4D,5D,8D,9D;
InChIKeyRBLOYSOQRFWUOZ-XYHOVPSNSA-O
MW717.67 g/mol
LogP6.63
Rot. Bonds4

About benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate

benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate (PubChem CID 11018008) has the molecular formula C32H42F6NO8P and a molecular weight of 717.67 g/mol. Its IUPAC name is benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate.

Molecular Properties

Compound Namebenzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate
PubChem CID11018008
Molecular FormulaC32H42F6NO8P
Molecular Weight717.67 g/mol
Exact Mass717.28
IUPAC Namebenzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[2H]c1c([2H])c([2H])c2c(c1[2H])OCCOCCOCCOc1ccc(C[NH2+]Cc3ccccc3)cc1OCCOCCOCCO2
InChIInChI=1S/C32H41NO8.F6P/c1-2-6-27(7-3-1)25-33-26-28-10-11-31-32(24-28)41-23-19-37-15-14-35-17-21-39-30-9-5-4-8-29(30)38-20-16-34-12-13-36-18-22-40-31;1-7(2,3,4,5)6/h1-11,24,33H,12-23,25-26H2;/q;-1/p+1/i4D,5D,8D,9D;
InChIKeyRBLOYSOQRFWUOZ-XYHOVPSNSA-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 ≤ 500717.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate with MolForge

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Related Compounds

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N-benzyl-N-[4-(benzyloxy)-3-methoxybenzyl]ethanamine
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2-{[3-Methoxy-4-(2-phenylethoxy)benzyl]amino}ethanol
CID 2980382
1-benzyl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-amine
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N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 2250212
(4-Methoxybenzyl)(3-phenoxybenzyl)amine
CID 776996
N-[4-(benzyloxy)-3-methoxybenzyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 1376406
N-[4-(benzyloxy)-3-methoxybenzyl]-N-methyl-2-phenylethanamine
CID 1378292
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
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(3-Ethoxypropyl){3-methoxy-4-[(2-methylbenzyl)oxy]benzyl}amine hydrochloride
CID 2983761
1-N,1-N-diethyl-4-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentane-1,4-diamine
CID 3950255

Frequently Asked Questions

What is the IUPAC name of benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate?
The IUPAC name of benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate (CID 11018008) is benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate.
What is the SMILES notation for benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate?
The canonical SMILES for benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.[2H]c1c([2H])c([2H])c2c(c1[2H])OCCOCCOCCOc1ccc(C[NH2+]Cc3ccccc3)cc1OCCOCCOCCO2.
What is the InChIKey of benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate?
The InChIKey is RBLOYSOQRFWUOZ-XYHOVPSNSA-O. The full InChI is InChI=1S/C32H41NO8.F6P/c1-2-6-27(7-3-1)25-33-26-28-10-11-31-32(24-28)41-23-19-37-15-14-35-17-21-39-30-9-5-4-8-29(30)38-20-16-34-12-13-36-18-22-40-31;1-7(2,3,4,5)6/h1-11,24,33H,12-23,25-26H2;/q;-1/p+1/i4D,5D,8D,9D;.
What are the key properties of benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate?
benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate has a molecular weight of 717.67 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-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate is sourced from PubChem (CID 11018008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).