[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium

C33H41N4+ — CID 121442993

IUPAC[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
SMILESCC/[NH+]=C1\C=C/C(=C(\c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCN)cc2)c2ccccc21
InChIInChI=1S/C33H40N4/c1-5-35-32-22-21-31(29-11-9-10-12-30(29)32)33(25-13-17-27(18-14-25)36(6-2)7-3)26-15-19-28(20-16-26)37(8-4)24-23-34/h9-22H,5-8,23-24,34H2,1-4H3/p+1/b33-31-,35-32+
InChIKeyHKLXKSFQCHUGMB-GCPZDNCSSA-O
MW493.72 g/mol
LogP4.74
Rot. Bonds10

About [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium

[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium (PubChem CID 121442993) has the molecular formula C33H41N4+ and a molecular weight of 493.72 g/mol. Its IUPAC name is [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium.

Molecular Properties

Compound Name[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
PubChem CID121442993
Molecular FormulaC33H41N4+
Molecular Weight493.72 g/mol
Exact Mass493.33
IUPAC Name[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
SMILESCC/[NH+]=C1\C=C/C(=C(\c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCN)cc2)c2ccccc21
InChIInChI=1S/C33H40N4/c1-5-35-32-22-21-31(29-11-9-10-12-30(29)32)33(25-13-17-27(18-14-25)36(6-2)7-3)26-15-19-28(20-16-26)37(8-4)24-23-34/h9-22H,5-8,23-24,34H2,1-4H3/p+1/b33-31-,35-32+
InChIKeyHKLXKSFQCHUGMB-GCPZDNCSSA-O
XLogP4.74
TPSA46.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.72
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 135133908
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
CID 142281008
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
[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140729154
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
CID 131674675
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
[(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
N'-ethyl-N'-(4-fluorophenyl)ethane-1,2-diamine
CID 28772410
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
4-[[4-(4-ethenylphenyl)iminonaphthalen-1-ylidene]-(4-methylphenyl)methyl]-N,N-diethylaniline
CID 159806073
4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
CID 170839353
[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

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
The IUPAC name of [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium (CID 121442993) is [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium.
What is the SMILES notation for [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
The canonical SMILES for [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium is CC/[NH+]=C1\C=C/C(=C(\c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCN)cc2)c2ccccc21.
What is the InChIKey of [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
The InChIKey is HKLXKSFQCHUGMB-GCPZDNCSSA-O. The full InChI is InChI=1S/C33H40N4/c1-5-35-32-22-21-31(29-11-9-10-12-30(29)32)33(25-13-17-27(18-14-25)36(6-2)7-3)26-15-19-28(20-16-26)37(8-4)24-23-34/h9-22H,5-8,23-24,34H2,1-4H3/p+1/b33-31-,35-32+.
What are the key properties of [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium has a molecular weight of 493.72 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium is sourced from PubChem (CID 121442993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).