[3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate

C66H115N3O5 — CID 102491959

IUPAC[3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2cccc(N=C3N(C)CCN3C)c2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H115N3O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-53-71-62-56-59(65(70)74-61-50-48-49-60(58-61)67-66-68(4)51-52-69(66)5)57-63(72-54-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)64(62)73-55-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h48-50,56-58H,6-47,51-55H2,1-5H3
InChIKeyPJPQNLTVNPGVFB-UHFFFAOYSA-N
MW1030.66 g/mol
LogP20.35
Rot. Bonds51

About [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate

[3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate (PubChem CID 102491959) has the molecular formula C66H115N3O5 and a molecular weight of 1030.66 g/mol. Its IUPAC name is [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate.

Molecular Properties

Compound Name[3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate
PubChem CID102491959
Molecular FormulaC66H115N3O5
Molecular Weight1030.66 g/mol
Exact Mass1029.88
IUPAC Name[3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2cccc(N=C3N(C)CCN3C)c2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H115N3O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-53-71-62-56-59(65(70)74-61-50-48-49-60(58-61)67-66-68(4)51-52-69(66)5)57-63(72-54-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)64(62)73-55-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h48-50,56-58H,6-47,51-55H2,1-5H3
InChIKeyPJPQNLTVNPGVFB-UHFFFAOYSA-N
XLogP20.35
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.66
LogP ≤ 520.35
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
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CID 101268924
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
CID 102491953
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
[5-[5-[5-[5-[5-[5-(3,4,5-trihexadecoxybenzoyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-(3,4,5-trihexadecoxyphenyl)methanone
CID 101419727

Frequently Asked Questions

What is the IUPAC name of [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate?
The IUPAC name of [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate (CID 102491959) is [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate.
What is the SMILES notation for [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate?
The canonical SMILES for [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2cccc(N=C3N(C)CCN3C)c2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate?
The InChIKey is PJPQNLTVNPGVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H115N3O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-53-71-62-56-59(65(70)74-61-50-48-49-60(58-61)67-66-68(4)51-52-69(66)5)57-63(72-54-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)64(62)73-55-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h48-50,56-58H,6-47,51-55H2,1-5H3.
What are the key properties of [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate?
[3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate has a molecular weight of 1030.66 g/mol, XLogP of 20.35, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,3-dimethylimidazolidin-2-ylidene)amino]phenyl] 3,4,5-trihexadecoxybenzoate is sourced from PubChem (CID 102491959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).