[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium

C35H44N3+ — CID 135133908

IUPAC[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
SMILESCC/[NH+]=C1\C=CC(=C(c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c2ccccc21
InChIInChI=1S/C35H43N3/c1-8-36-34-22-21-33(31-15-13-14-16-32(31)34)35(29-19-17-27(23-25(29)6)37(9-2)10-3)30-20-18-28(24-26(30)7)38(11-4)12-5/h13-24H,8-12H2,1-7H3/p+1/b36-34+
InChIKeyKFNKEXLMYOOBSQ-JMUUFCRMSA-O
MW506.76 g/mol
LogP6.41
Rot. Bonds9

About [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium

[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium (PubChem CID 135133908) has the molecular formula C35H44N3+ and a molecular weight of 506.76 g/mol. Its IUPAC name is [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium.

Molecular Properties

Compound Name[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
PubChem CID135133908
Molecular FormulaC35H44N3+
Molecular Weight506.76 g/mol
Exact Mass506.35
IUPAC Name[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
SMILESCC/[NH+]=C1\C=CC(=C(c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c2ccccc21
InChIInChI=1S/C35H43N3/c1-8-36-34-22-21-33(31-15-13-14-16-32(31)34)35(29-19-17-27(23-25(29)6)37(9-2)10-3)30-20-18-28(24-26(30)7)38(11-4)12-5/h13-24H,8-12H2,1-7H3/p+1/b36-34+
InChIKeyKFNKEXLMYOOBSQ-JMUUFCRMSA-O
XLogP6.41
TPSA20.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140729154
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
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
[(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
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
CID 131674675
[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
N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline
CID 129106321
(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one
CID 167297529
3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid
CID 21438891

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
The IUPAC name of [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium (CID 135133908) is [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium.
What is the SMILES notation for [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
The canonical SMILES for [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium is CC/[NH+]=C1\C=CC(=C(c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c2ccccc21.
What is the InChIKey of [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
The InChIKey is KFNKEXLMYOOBSQ-JMUUFCRMSA-O. The full InChI is InChI=1S/C35H43N3/c1-8-36-34-22-21-33(31-15-13-14-16-32(31)34)35(29-19-17-27(23-25(29)6)37(9-2)10-3)30-20-18-28(24-26(30)7)38(11-4)12-5/h13-24H,8-12H2,1-7H3/p+1/b36-34+.
What are the key properties of [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium?
[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium has a molecular weight of 506.76 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium is sourced from PubChem (CID 135133908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).