N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium

C21H24N3Y- — CID 58689975

IUPACN,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium
SMILESCC1=CC(C)(C)[N+](C)=C2C=[C-]/C(=N\c3[c-]cc(N(C)C)cc3)C=C12.[Y]
InChIInChI=1S/C21H24N3.Y/c1-15-14-21(2,3)24(6)20-12-9-17(13-19(15)20)22-16-7-10-18(11-8-16)23(4)5;/h7,10-14H,1-6H3;/q-1;
InChIKeyPKQADEMYLAKHTD-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.74
Rot. Bonds2

About N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium

N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium (PubChem CID 58689975) has the molecular formula C21H24N3Y- and a molecular weight of 407.35 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium
PubChem CID58689975
Molecular FormulaC21H24N3Y-
Molecular Weight407.35 g/mol
Exact Mass407.10
IUPAC NameN,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium
SMILESCC1=CC(C)(C)[N+](C)=C2C=[C-]/C(=N\c3[c-]cc(N(C)C)cc3)C=C12.[Y]
InChIInChI=1S/C21H24N3.Y/c1-15-14-21(2,3)24(6)20-12-9-17(13-19(15)20)22-16-7-10-18(11-8-16)23(4)5;/h7,10-14H,1-6H3;/q-1;
InChIKeyPKQADEMYLAKHTD-UHFFFAOYSA-N
XLogP3.74
TPSA18.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Diethylamino-3h-acridine
CID 137346134
dimethyl-[(6Z)-6-naphthalen-1-ylidenecyclohexa-2,4-dien-1-ylidene]azanium
CID 154707776
[(4E)-4-[[4-(dimethylamino)benzene-6-id-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;yttrium
CID 58436140
6a-methyl-6H-benzo[a]acridin-9-amine
CID 146237738
[4-[[4-(Dimethylamino)benzene-6-id-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;yttrium
CID 147624870
29,32-Dimethyl-35,38-diaza-29,32-diazonianonacyclo[18.8.4.46,15.22,5.216,19.023,31.026,30.09,37.012,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
CID 153310600
(3Z)-3-butan-2-ylidene-N,N-dimethyl-4-methyliminocyclohexa-1,5-dien-1-amine
CID 157044219
[4-[[4-(Dimethylamino)cyclohexa-2,4-dien-1-ylidene]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 102244519
N-ethyl-N-methyl-2,3-dihydroacridin-9-amine
CID 142881746
[4-[[4-(Dimethylamino)cyclohexa-2,4-dien-1-ylidene]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 176537705

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium?
The IUPAC name of N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium (CID 58689975) is N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium.
What is the SMILES notation for N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium?
The canonical SMILES for N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium is CC1=CC(C)(C)[N+](C)=C2C=[C-]/C(=N\c3[c-]cc(N(C)C)cc3)C=C12.[Y].
What is the InChIKey of N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium?
The InChIKey is PKQADEMYLAKHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3.Y/c1-15-14-21(2,3)24(6)20-12-9-17(13-19(15)20)22-16-7-10-18(11-8-16)23(4)5;/h7,10-14H,1-6H3;/q-1;.
What are the key properties of N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium?
N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium has a molecular weight of 407.35 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1,2,2,4-tetramethyl-7H-quinolin-1-ium-7-id-6-ylidene)amino]benzene-5-id-1-amine;yttrium is sourced from PubChem (CID 58689975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).