3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide

C90H148N4O10 — CID 132533387

IUPAC3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide
SMILESCC(C)CCCC(C)CCOc1cc(C(=O)NCCOc2ccc(/N=N/c3ccc(OCCNC(=O)c4cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c4)cc3)cc2)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C
InChIInChI=1S/C90H148N4O10/c1-65(2)25-19-31-71(13)45-53-99-83-61-77(62-84(100-54-46-72(14)32-20-26-66(3)4)87(83)103-57-49-75(17)35-23-29-69(9)10)89(95)91-51-59-97-81-41-37-79(38-42-81)93-94-80-39-43-82(44-40-80)98-60-52-92-90(96)78-63-85(101-55-47-73(15)33-21-27-67(5)6)88(104-58-50-76(18)36-24-30-70(11)12)86(64-78)102-56-48-74(16)34-22-28-68(7)8/h37-44,61-76H,19-36,45-60H2,1-18H3,(H,91,95)(H,92,96)/b94-93+
InChIKeyHQURIKIMJNXSAW-AJRNBADOSA-N
MW1446.19 g/mol
LogP25.11
Rot. Bonds60

About 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide

3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide (PubChem CID 132533387) has the molecular formula C90H148N4O10 and a molecular weight of 1446.19 g/mol. Its IUPAC name is 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide
PubChem CID132533387
Molecular FormulaC90H148N4O10
Molecular Weight1446.19 g/mol
Exact Mass1445.12
IUPAC Name3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide
SMILESCC(C)CCCC(C)CCOc1cc(C(=O)NCCOc2ccc(/N=N/c3ccc(OCCNC(=O)c4cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c4)cc3)cc2)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C
InChIInChI=1S/C90H148N4O10/c1-65(2)25-19-31-71(13)45-53-99-83-61-77(62-84(100-54-46-72(14)32-20-26-66(3)4)87(83)103-57-49-75(17)35-23-29-69(9)10)89(95)91-51-59-97-81-41-37-79(38-42-81)93-94-80-39-43-82(44-40-80)98-60-52-92-90(96)78-63-85(101-55-47-73(15)33-21-27-67(5)6)88(104-58-50-76(18)36-24-30-70(11)12)86(64-78)102-56-48-74(16)34-22-28-68(7)8/h37-44,61-76H,19-36,45-60H2,1-18H3,(H,91,95)(H,92,96)/b94-93+
InChIKeyHQURIKIMJNXSAW-AJRNBADOSA-N
XLogP25.11
TPSA156.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds60
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.19
LogP ≤ 525.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
CID 74975190
N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide
CID 132574418
N-[2-[2-[4-[amino-[4-[2-[2-[[3,5-bis[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]benzoyl]amino]ethoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]ethyl]-3,5-bis[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]benzamide
CID 166791423
3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
CID 102470579
1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
CID 177485443
3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide
CID 87306703
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
N-(3-hydroxypropyl)-4-(3-methylbutoxy)benzamide
CID 78796548
3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100338
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 6944071
N-(3-hydroxypropyl)-4-(16-methylheptadecoxy)benzamide
CID 139715444

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide?
The IUPAC name of 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide (CID 132533387) is 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide.
What is the SMILES notation for 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide?
The canonical SMILES for 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide is CC(C)CCCC(C)CCOc1cc(C(=O)NCCOc2ccc(/N=N/c3ccc(OCCNC(=O)c4cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c4)cc3)cc2)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C.
What is the InChIKey of 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide?
The InChIKey is HQURIKIMJNXSAW-AJRNBADOSA-N. The full InChI is InChI=1S/C90H148N4O10/c1-65(2)25-19-31-71(13)45-53-99-83-61-77(62-84(100-54-46-72(14)32-20-26-66(3)4)87(83)103-57-49-75(17)35-23-29-69(9)10)89(95)91-51-59-97-81-41-37-79(38-42-81)93-94-80-39-43-82(44-40-80)98-60-52-92-90(96)78-63-85(101-55-47-73(15)33-21-27-67(5)6)88(104-58-50-76(18)36-24-30-70(11)12)86(64-78)102-56-48-74(16)34-22-28-68(7)8/h37-44,61-76H,19-36,45-60H2,1-18H3,(H,91,95)(H,92,96)/b94-93+.
What are the key properties of 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide?
3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide has a molecular weight of 1446.19 g/mol, XLogP of 25.11, 60 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide is sourced from PubChem (CID 132533387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).