bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

C52H72F6NO10P — CID 11412093

IUPACbis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESC=CCCCCOCc1ccc(C[NH2+]Cc2ccc(COCCCCC=C)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H39NO2.C24H32O8.F6P/c1-3-5-7-9-19-30-23-27-15-11-25(12-16-27)21-29-22-26-13-17-28(18-14-26)24-31-20-10-8-6-4-2;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-7(2,3,4,5)6/h3-4,11-18,29H,1-2,5-10,19-24H2;1-8H,9-20H2;/q;;-1/p+1
InChIKeyBQBJBOOPZZIOIC-UHFFFAOYSA-O
MW1016.11 g/mol
LogP12.06
Rot. Bonds18

About bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (PubChem CID 11412093) has the molecular formula C52H72F6NO10P and a molecular weight of 1016.11 g/mol. Its IUPAC name is bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.

Molecular Properties

Compound Namebis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
PubChem CID11412093
Molecular FormulaC52H72F6NO10P
Molecular Weight1016.11 g/mol
Exact Mass1015.48
IUPAC Namebis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESC=CCCCCOCc1ccc(C[NH2+]Cc2ccc(COCCCCC=C)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H39NO2.C24H32O8.F6P/c1-3-5-7-9-19-30-23-27-15-11-25(12-16-27)21-29-22-26-13-17-28(18-14-26)24-31-20-10-8-6-4-2;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-7(2,3,4,5)6/h3-4,11-18,29H,1-2,5-10,19-24H2;1-8H,9-20H2;/q;;-1/p+1
InChIKeyBQBJBOOPZZIOIC-UHFFFAOYSA-O
XLogP12.06
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.11
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate with MolForge

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Related Compounds

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
CID 57390890
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
CID 57390891
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57394405
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
CID 57401391
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]dodecane-1,12-diamine
CID 145954101
N-[[3,4-bis[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1-cyclohexylmethanamine
CID 124134335
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 4721380
N',N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 9986610
4,18-dimethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155565359
(2R)-4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 71276972
4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 78047512

Frequently Asked Questions

What is the IUPAC name of bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The IUPAC name of bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (CID 11412093) is bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.
What is the SMILES notation for bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The canonical SMILES for bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is C=CCCCCOCc1ccc(C[NH2+]Cc2ccc(COCCCCC=C)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The InChIKey is BQBJBOOPZZIOIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H39NO2.C24H32O8.F6P/c1-3-5-7-9-19-30-23-27-15-11-25(12-16-27)21-29-22-26-13-17-28(18-14-26)24-31-20-10-8-6-4-2;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-7(2,3,4,5)6/h3-4,11-18,29H,1-2,5-10,19-24H2;1-8H,9-20H2;/q;;-1/p+1.
What are the key properties of bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate has a molecular weight of 1016.11 g/mol, XLogP of 12.06, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(hex-5-enoxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is sourced from PubChem (CID 11412093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).