2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione

C29H31N4O2+ — CID 46918482

IUPAC2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione
SMILESCN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C29H31N4O2/c1-30(2)22-13-11-20-17-21-12-14-23(31(3)4)19-27(21)32(26(20)18-22)15-7-8-16-33-28(34)24-9-5-6-10-25(24)29(33)35/h5-6,9-14,17-19H,7-8,15-16H2,1-4H3/q+1
InChIKeyKWWJGJIRIIRMNJ-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.49
Rot. Bonds7

About 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione

2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione (PubChem CID 46918482) has the molecular formula C29H31N4O2+ and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione
PubChem CID46918482
Molecular FormulaC29H31N4O2+
Molecular Weight467.59 g/mol
Exact Mass467.24
IUPAC Name2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione
SMILESCN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C29H31N4O2/c1-30(2)22-13-11-20-17-21-12-14-23(31(3)4)19-27(21)32(26(20)18-22)15-7-8-16-33-28(34)24-9-5-6-10-25(24)29(33)35/h5-6,9-14,17-19H,7-8,15-16H2,1-4H3/q+1
InChIKeyKWWJGJIRIIRMNJ-UHFFFAOYSA-N
XLogP4.49
TPSA47.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate
CID 177434369
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
10-(2-(18F)fluoroethyl)-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
CID 172807326
6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane
CID 161468885
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
CID 88976080
CID 88976080
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
CID 158885810
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate
CID 87093763
3-(1,3-dioxoisoindol-2-yl)-N,N-dimethylpropane-1-sulfonamide
CID 19261658

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione (CID 46918482) is 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione is CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione?
The InChIKey is KWWJGJIRIIRMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N4O2/c1-30(2)22-13-11-20-17-21-12-14-23(31(3)4)19-27(21)32(26(20)18-22)15-7-8-16-33-28(34)24-9-5-6-10-25(24)29(33)35/h5-6,9-14,17-19H,7-8,15-16H2,1-4H3/q+1.
What are the key properties of 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione?
2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione has a molecular weight of 467.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 46918482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).