1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate

C23H32F6IO4P-2 — CID 162330163

IUPAC1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate
SMILESCCCCCCCCOc1ccc([I-]c2c(OC)cc(OC)cc2OC)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C23H32IO4.F6P/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;1-7(2,3,4,5)6/h11-14,16-17H,5-10,15H2,1-4H3;/q2*-1
InChIKeyPABXKDVHGMJFRZ-UHFFFAOYSA-N
MW644.37 g/mol
LogP5.96
Rot. Bonds13

About 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate

1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate (PubChem CID 162330163) has the molecular formula C23H32F6IO4P-2 and a molecular weight of 644.37 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate
PubChem CID162330163
Molecular FormulaC23H32F6IO4P-2
Molecular Weight644.37 g/mol
Exact Mass644.10
IUPAC Name1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate
SMILESCCCCCCCCOc1ccc([I-]c2c(OC)cc(OC)cc2OC)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C23H32IO4.F6P/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;1-7(2,3,4,5)6/h11-14,16-17H,5-10,15H2,1-4H3;/q2*-1
InChIKeyPABXKDVHGMJFRZ-UHFFFAOYSA-N
XLogP5.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.37
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decoxy-4-(4-methoxyphenyl)iodanuidylbenzene
CID 58226263
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
CID 162062630
1-methoxy-4-tetradecoxybenzene
CID 91712423
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
2-methoxy-5-octoxyaniline
CID 103201140

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate?
The IUPAC name of 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate (CID 162330163) is 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate.
What is the SMILES notation for 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate?
The canonical SMILES for 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate is CCCCCCCCOc1ccc([I-]c2c(OC)cc(OC)cc2OC)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate?
The InChIKey is PABXKDVHGMJFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32IO4.F6P/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;1-7(2,3,4,5)6/h11-14,16-17H,5-10,15H2,1-4H3;/q2*-1.
What are the key properties of 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate?
1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate has a molecular weight of 644.37 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate is sourced from PubChem (CID 162330163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).