3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide

C65H109N3O4 — CID 177489664

IUPAC3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)N/N=C/c2ccc3ccccc3n2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H109N3O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-45-52-70-62-55-59(65(69)68-66-57-60-51-50-58-48-43-44-49-61(58)67-60)56-63(71-53-46-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(62)72-54-47-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-44,48-51,55-57H,4-42,45-47,52-54H2,1-3H3,(H,68,69)/b66-57+
InChIKeyBXHGVDIDYDAHSF-UEGPTVKJSA-N
MW996.60 g/mol
LogP20.58
Rot. Bonds51

About 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide

3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide (PubChem CID 177489664) has the molecular formula C65H109N3O4 and a molecular weight of 996.60 g/mol. Its IUPAC name is 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
PubChem CID177489664
Molecular FormulaC65H109N3O4
Molecular Weight996.60 g/mol
Exact Mass995.84
IUPAC Name3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)N/N=C/c2ccc3ccccc3n2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H109N3O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-45-52-70-62-55-59(65(69)68-66-57-60-51-50-58-48-43-44-49-61(58)67-60)56-63(71-53-46-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(62)72-54-47-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-44,48-51,55-57H,4-42,45-47,52-54H2,1-3H3,(H,68,69)/b66-57+
InChIKeyBXHGVDIDYDAHSF-UEGPTVKJSA-N
XLogP20.58
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.60
LogP ≤ 520.58
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide
CID 122366564
N-[(Z)-(2-octoxyphenyl)methylideneamino]quinoline-2-carboxamide
CID 9499718
4-methoxy-N-(quinolin-2-ylmethylideneamino)benzamide
CID 54345301
4-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 139203008
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-[(Z)-(2-heptoxyphenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524880
3,4,5-trihexoxy-N-pyren-1-ylbenzamide
CID 102104907
3-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]naphthalene-2-carboxamide
CID 118569920
N-[(Z)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-iodobenzamide
CID 126027142
N-[(E)-(2-butoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110338477
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline
CID 14070072

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide?
The IUPAC name of 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide (CID 177489664) is 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide is CCCCCCCCCCCCCCCCOc1cc(C(=O)N/N=C/c2ccc3ccccc3n2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide?
The InChIKey is BXHGVDIDYDAHSF-UEGPTVKJSA-N. The full InChI is InChI=1S/C65H109N3O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-45-52-70-62-55-59(65(69)68-66-57-60-51-50-58-48-43-44-49-61(58)67-60)56-63(71-53-46-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(62)72-54-47-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-44,48-51,55-57H,4-42,45-47,52-54H2,1-3H3,(H,68,69)/b66-57+.
What are the key properties of 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide?
3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide has a molecular weight of 996.60 g/mol, XLogP of 20.58, 51 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 177489664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).