[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium

C38H45BrN3O3+ — CID 58160750

IUPAC[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium
SMILESC=CC/[NH+]=C1\C=C/C(=C(/c2ccc(N(CC)CCOC(C)=O)cc2)c2ccc(N(CC)CCOCC)cc2Br)c2ccccc21
InChIInChI=1S/C38H44BrN3O3/c1-6-22-40-37-21-20-34(32-12-10-11-13-33(32)37)38(29-14-16-30(17-15-29)41(7-2)24-26-45-28(5)43)35-19-18-31(27-36(35)39)42(8-3)23-25-44-9-4/h6,10-21,27H,1,7-9,22-26H2,2-5H3/p+1/b38-34+,40-37+
InChIKeyYUNOBRVBMMOANN-JLVBLANASA-O
MW671.70 g/mol
LogP6.29
Rot. Bonds15

About [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium

[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium (PubChem CID 58160750) has the molecular formula C38H45BrN3O3+ and a molecular weight of 671.70 g/mol. Its IUPAC name is [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium.

Molecular Properties

Compound Name[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium
PubChem CID58160750
Molecular FormulaC38H45BrN3O3+
Molecular Weight671.70 g/mol
Exact Mass670.26
IUPAC Name[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium
SMILESC=CC/[NH+]=C1\C=C/C(=C(/c2ccc(N(CC)CCOC(C)=O)cc2)c2ccc(N(CC)CCOCC)cc2Br)c2ccccc21
InChIInChI=1S/C38H44BrN3O3/c1-6-22-40-37-21-20-34(32-12-10-11-13-33(32)37)38(29-14-16-30(17-15-29)41(7-2)24-26-45-28(5)43)35-19-18-31(27-36(35)39)42(8-3)23-25-44-9-4/h6,10-21,27H,1,7-9,22-26H2,2-5H3/p+1/b38-34+,40-37+
InChIKeyYUNOBRVBMMOANN-JLVBLANASA-O
XLogP6.29
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 135133908
[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140729154
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
3-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 102822991
[4-[[2-chloro-4-(diethylamino)phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;[4-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
CID 159594063
2-bromo-N-(2-ethoxyethyl)-4-fluoro-N-methylbenzamide
CID 81055309
2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride
CID 161293839
2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
CID 20823466
[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-(3-trimethoxysilylpropyl)azanium;1-O-butyl 5-O-methyl 4-methyl-2-prop-2-enoyloxypentanedioate;1-O-butyl 5-O-methyl 4-methyl-2-[3-(3-trimethoxysilylpropylamino)propanoyloxy]pentanedioate;dioxosilane;methanol;3-trimethoxysilylpropan-1-amine;iodide
CID 159688836
1-[4-[2-ethoxyethyl(ethyl)amino]-3-fluorophenyl]ethanone
CID 63697407
[2-bromo-4-(diethylamino)phenyl]-(4-methoxyphenyl)methanone
CID 23343332

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium?
The IUPAC name of [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium (CID 58160750) is [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium.
What is the SMILES notation for [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium?
The canonical SMILES for [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium is C=CC/[NH+]=C1\C=C/C(=C(/c2ccc(N(CC)CCOC(C)=O)cc2)c2ccc(N(CC)CCOCC)cc2Br)c2ccccc21.
What is the InChIKey of [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium?
The InChIKey is YUNOBRVBMMOANN-JLVBLANASA-O. The full InChI is InChI=1S/C38H44BrN3O3/c1-6-22-40-37-21-20-34(32-12-10-11-13-33(32)37)38(29-14-16-30(17-15-29)41(7-2)24-26-45-28(5)43)35-19-18-31(27-36(35)39)42(8-3)23-25-44-9-4/h6,10-21,27H,1,7-9,22-26H2,2-5H3/p+1/b38-34+,40-37+.
What are the key properties of [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium?
[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium has a molecular weight of 671.70 g/mol, XLogP of 6.29, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium is sourced from PubChem (CID 58160750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).