(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C21H24N3OS+ — CID 177489648

IUPAC(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2c(c1C)c(=O)n1c([n+]2C)/C(=C/c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H24N3OS/c1-13-14(2)26-21-18(13)20(25)24-11-10-16(19(24)23(21)5)12-15-6-8-17(9-7-15)22(3)4/h6-9,12H,10-11H2,1-5H3/q+1
InChIKeyRCAGCBHNEFVBKG-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.51
Rot. Bonds2

About (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 177489648) has the molecular formula C21H24N3OS+ and a molecular weight of 366.51 g/mol. Its IUPAC name is (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID177489648
Molecular FormulaC21H24N3OS+
Molecular Weight366.51 g/mol
Exact Mass366.16
IUPAC Name(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2c(c1C)c(=O)n1c([n+]2C)/C(=C/c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H24N3OS/c1-13-14(2)26-21-18(13)20(25)24-11-10-16(19(24)23(21)5)12-15-6-8-17(9-7-15)22(3)4/h6-9,12H,10-11H2,1-5H3/q+1
InChIKeyRCAGCBHNEFVBKG-UHFFFAOYSA-N
XLogP3.51
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-[[4-(dimethylamino)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 71966996
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684760
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684755
(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54771019
(10Z)-10-[(3,4-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945477
(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7514626
(10Z)-10-[(4-fluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 6393734
4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
CID 8814715
(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 3808078
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
(3E)-3-[[4-(dimethylamino)phenyl]methylidene]pyrrolidine-2,5-dione
CID 44627216

Frequently Asked Questions

What is the IUPAC name of (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 177489648) is (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1sc2c(c1C)c(=O)n1c([n+]2C)/C(=C/c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is RCAGCBHNEFVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3OS/c1-13-14(2)26-21-18(13)20(25)24-11-10-16(19(24)23(21)5)12-15-6-8-17(9-7-15)22(3)4/h6-9,12H,10-11H2,1-5H3/q+1.
What are the key properties of (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 366.51 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[[4-(dimethylamino)phenyl]methylidene]-4,5,8-trimethyl-6-thia-1-aza-8-azoniatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 177489648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).