1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium

C30H56BFNO3+ — CID 139927701

IUPAC1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium
SMILESCCCCCCOB(OCCCCCC)Oc1ccc(F)cc1C(CC)[N+](CCC)(CCC)CCC
InChIInChI=1S/C30H56BFNO3/c1-7-13-15-17-24-34-31(35-25-18-16-14-8-2)36-30-20-19-27(32)26-28(30)29(12-6)33(21-9-3,22-10-4)23-11-5/h19-20,26,29H,7-18,21-25H2,1-6H3/q+1
InChIKeyAAXYUIKTHBDUTE-UHFFFAOYSA-N
MW508.59 g/mol
LogP8.88
Rot. Bonds23

About 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium

1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium (PubChem CID 139927701) has the molecular formula C30H56BFNO3+ and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium.

Molecular Properties

Compound Name1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium
PubChem CID139927701
Molecular FormulaC30H56BFNO3+
Molecular Weight508.59 g/mol
Exact Mass508.43
IUPAC Name1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium
SMILESCCCCCCOB(OCCCCCC)Oc1ccc(F)cc1C(CC)[N+](CCC)(CCC)CCC
InChIInChI=1S/C30H56BFNO3/c1-7-13-15-17-24-34-31(35-25-18-16-14-8-2)36-30-20-19-27(32)26-28(30)29(12-6)33(21-9-3,22-10-4)23-11-5/h19-20,26,29H,7-18,21-25H2,1-6H3/q+1
InChIKeyAAXYUIKTHBDUTE-UHFFFAOYSA-N
XLogP8.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium
CID 139927703
(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium
CID 139927721
(1R)-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 63370186
1-(5-fluoro-2-pentoxyphenyl)-N-methylethanamine
CID 43286049
N-ethyl-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 43286048
1,4-difluoro-2-hexoxybenzene
CID 23437312
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259
5-fluoro-2-nonoxybenzoic acid
CID 115297915
2,4-difluoro-1-octadec-9-enoxybenzene
CID 173351130
(1R)-1-(2-decoxy-4-fluorophenyl)ethanamine
CID 63486431
trifluoro-(5-fluoro-2-hexoxyphenyl)boranuide
CID 63703027
(5-fluoro-2-hexoxyphenyl)methanol
CID 91657337

Frequently Asked Questions

What is the IUPAC name of 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium?
The IUPAC name of 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium (CID 139927701) is 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium.
What is the SMILES notation for 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium?
The canonical SMILES for 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium is CCCCCCOB(OCCCCCC)Oc1ccc(F)cc1C(CC)[N+](CCC)(CCC)CCC.
What is the InChIKey of 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium?
The InChIKey is AAXYUIKTHBDUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56BFNO3/c1-7-13-15-17-24-34-31(35-25-18-16-14-8-2)36-30-20-19-27(32)26-28(30)29(12-6)33(21-9-3,22-10-4)23-11-5/h19-20,26,29H,7-18,21-25H2,1-6H3/q+1.
What are the key properties of 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium?
1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium has a molecular weight of 508.59 g/mol, XLogP of 8.88, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium is sourced from PubChem (CID 139927701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).