[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate

C66H117N3O5 — CID 102491953

IUPAC[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(N=C(N(C)C)N(C)C)cc2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H117N3O5/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-54-71-62-57-59(65(70)74-61-52-50-60(51-53-61)67-66(68(4)5)69(6)7)58-63(72-55-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)64(62)73-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h50-53,57-58H,8-49,54-56H2,1-7H3
InChIKeyIRXIEOIBIOXCAY-UHFFFAOYSA-N
MW1032.68 g/mol
LogP20.60
Rot. Bonds51

About [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate

[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate (PubChem CID 102491953) has the molecular formula C66H117N3O5 and a molecular weight of 1032.68 g/mol. Its IUPAC name is [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate.

Molecular Properties

Compound Name[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
PubChem CID102491953
Molecular FormulaC66H117N3O5
Molecular Weight1032.68 g/mol
Exact Mass1031.90
IUPAC Name[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(N=C(N(C)C)N(C)C)cc2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H117N3O5/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-54-71-62-57-59(65(70)74-61-52-50-60(51-53-61)67-66(68(4)5)69(6)7)58-63(72-55-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)64(62)73-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h50-53,57-58H,8-49,54-56H2,1-7H3
InChIKeyIRXIEOIBIOXCAY-UHFFFAOYSA-N
XLogP20.60
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.68
LogP ≤ 520.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine
CID 101472601
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine
CID 101472600
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate
CID 141374307

Frequently Asked Questions

What is the IUPAC name of [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate?
The IUPAC name of [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate (CID 102491953) is [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate.
What is the SMILES notation for [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate?
The canonical SMILES for [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(N=C(N(C)C)N(C)C)cc2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate?
The InChIKey is IRXIEOIBIOXCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H117N3O5/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-54-71-62-57-59(65(70)74-61-52-50-60(51-53-61)67-66(68(4)5)69(6)7)58-63(72-55-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)64(62)73-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h50-53,57-58H,8-49,54-56H2,1-7H3.
What are the key properties of [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate?
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate has a molecular weight of 1032.68 g/mol, XLogP of 20.60, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate is sourced from PubChem (CID 102491953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).