2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate

C76H114N4O8 — CID 91208579

IUPAC2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OCCN(CCOC(=O)C(C)CCCCC)c1ccc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1.CCCCCC(C)C(=O)OCCN(CCOC(=O)C(C)CCCCC)c1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C38H56N2O4.C38H58N2O4/c1-7-9-11-15-31(3)37(41)43-29-27-40(28-30-44-38(42)32(4)16-12-10-8-2)36-25-21-34(22-26-36)18-14-13-17-33-19-23-35(24-20-33)39(5)6;1-7-11-13-15-31(5)37(41)43-29-27-40(28-30-44-38(42)32(6)16-14-12-8-2)36-25-21-34(22-26-36)18-17-33-19-23-35(24-20-33)39(9-3)10-4/h13-14,17-26,31-32H,7-12,15-16,27-30H2,1-6H3;17-26,31-32H,7-16,27-30H2,1-6H3/b17-13+,18-14+;18-17+
InChIKeyMODNCBVQYSVDAH-ZVLJDSSOSA-N
MW1211.77 g/mol
LogP17.83
Rot. Bonds43

About 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate

2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate (PubChem CID 91208579) has the molecular formula C76H114N4O8 and a molecular weight of 1211.77 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate
PubChem CID91208579
Molecular FormulaC76H114N4O8
Molecular Weight1211.77 g/mol
Exact Mass1210.86
IUPAC Name2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OCCN(CCOC(=O)C(C)CCCCC)c1ccc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1.CCCCCC(C)C(=O)OCCN(CCOC(=O)C(C)CCCCC)c1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C38H56N2O4.C38H58N2O4/c1-7-9-11-15-31(3)37(41)43-29-27-40(28-30-44-38(42)32(4)16-12-10-8-2)36-25-21-34(22-26-36)18-14-13-17-33-19-23-35(24-20-33)39(5)6;1-7-11-13-15-31(5)37(41)43-29-27-40(28-30-44-38(42)32(6)16-14-12-8-2)36-25-21-34(22-26-36)18-17-33-19-23-35(24-20-33)39(9-3)10-4/h13-14,17-26,31-32H,7-12,15-16,27-30H2,1-6H3;17-26,31-32H,7-16,27-30H2,1-6H3/b17-13+,18-14+;18-17+
InChIKeyMODNCBVQYSVDAH-ZVLJDSSOSA-N
XLogP17.83
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.77
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate with MolForge

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Related Compounds

4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
[2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium
CID 143610945
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
hexyl 2-methyldodecanoate
CID 174392697
butyl 2-methyloctanoate
CID 54180722
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate?
The IUPAC name of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate (CID 91208579) is 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate.
What is the SMILES notation for 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate?
The canonical SMILES for 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate is CCCCCC(C)C(=O)OCCN(CCOC(=O)C(C)CCCCC)c1ccc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1.CCCCCC(C)C(=O)OCCN(CCOC(=O)C(C)CCCCC)c1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate?
The InChIKey is MODNCBVQYSVDAH-ZVLJDSSOSA-N. The full InChI is InChI=1S/C38H56N2O4.C38H58N2O4/c1-7-9-11-15-31(3)37(41)43-29-27-40(28-30-44-38(42)32(4)16-12-10-8-2)36-25-21-34(22-26-36)18-14-13-17-33-19-23-35(24-20-33)39(5)6;1-7-11-13-15-31(5)37(41)43-29-27-40(28-30-44-38(42)32(6)16-14-12-8-2)36-25-21-34(22-26-36)18-17-33-19-23-35(24-20-33)39(9-3)10-4/h13-14,17-26,31-32H,7-12,15-16,27-30H2,1-6H3;17-26,31-32H,7-16,27-30H2,1-6H3/b17-13+,18-14+;18-17+.
What are the key properties of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate?
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate has a molecular weight of 1211.77 g/mol, XLogP of 17.83, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate is sourced from PubChem (CID 91208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).