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

C48H81N3O5 — CID 102491957

IUPAC[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
SMILESCCCCCCCCCCOc1cc(C(=O)Oc2ccc(N=C(N(C)C)N(C)C)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C48H81N3O5/c1-8-11-14-17-20-23-26-29-36-53-44-39-41(47(52)56-43-34-32-42(33-35-43)49-48(50(4)5)51(6)7)40-45(54-37-30-27-24-21-18-15-12-9-2)46(44)55-38-31-28-25-22-19-16-13-10-3/h32-35,39-40H,8-31,36-38H2,1-7H3
InChIKeyIGILKXZSAVBGHO-UHFFFAOYSA-N
MW780.19 g/mol
LogP13.57
Rot. Bonds33

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

[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate (PubChem CID 102491957) has the molecular formula C48H81N3O5 and a molecular weight of 780.19 g/mol. Its IUPAC name is [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate.

Molecular Properties

Compound Name[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
PubChem CID102491957
Molecular FormulaC48H81N3O5
Molecular Weight780.19 g/mol
Exact Mass779.62
IUPAC Name[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
SMILESCCCCCCCCCCOc1cc(C(=O)Oc2ccc(N=C(N(C)C)N(C)C)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C48H81N3O5/c1-8-11-14-17-20-23-26-29-36-53-44-39-41(47(52)56-43-34-32-42(33-35-43)49-48(50(4)5)51(6)7)40-45(54-37-30-27-24-21-18-15-12-9-2)46(44)55-38-31-28-25-22-19-16-13-10-3/h32-35,39-40H,8-31,36-38H2,1-7H3
InChIKeyIGILKXZSAVBGHO-UHFFFAOYSA-N
XLogP13.57
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.19
LogP ≤ 513.57
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-trihexadecoxybenzoate
CID 102491953
[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-tris-decoxybenzoate?
The IUPAC name of [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate (CID 102491957) is [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate.
What is the SMILES notation for [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate?
The canonical SMILES for [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate is CCCCCCCCCCOc1cc(C(=O)Oc2ccc(N=C(N(C)C)N(C)C)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate?
The InChIKey is IGILKXZSAVBGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H81N3O5/c1-8-11-14-17-20-23-26-29-36-53-44-39-41(47(52)56-43-34-32-42(33-35-43)49-48(50(4)5)51(6)7)40-45(54-37-30-27-24-21-18-15-12-9-2)46(44)55-38-31-28-25-22-19-16-13-10-3/h32-35,39-40H,8-31,36-38H2,1-7H3.
What are the key properties of [4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate?
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate has a molecular weight of 780.19 g/mol, XLogP of 13.57, 33 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-tris-decoxybenzoate is sourced from PubChem (CID 102491957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).