dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium

C18H19N2O2+ — CID 23591271

IUPACdimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium
SMILESCc1ccc(NC[NH+](C)C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H18N2O2/c1-11-8-9-14(19-10-20(2)3)16-15(11)17(21)12-6-4-5-7-13(12)18(16)22/h4-9,19H,10H2,1-3H3/p+1
InChIKeyXWZMXBRHWBUABG-UHFFFAOYSA-O
MW295.36 g/mol
LogP1.28
Rot. Bonds3

About dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium

dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium (PubChem CID 23591271) has the molecular formula C18H19N2O2+ and a molecular weight of 295.36 g/mol. Its IUPAC name is dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium
PubChem CID23591271
Molecular FormulaC18H19N2O2+
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Namedimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium
SMILESCc1ccc(NC[NH+](C)C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H18N2O2/c1-11-8-9-14(19-10-20(2)3)16-15(11)17(21)12-6-4-5-7-13(12)18(16)22/h4-9,19H,10H2,1-3H3/p+1
InChIKeyXWZMXBRHWBUABG-UHFFFAOYSA-O
XLogP1.28
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium with MolForge

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Related Compounds

1-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium
CID 159858752
1,4-bis(1-aminoethylamino)anthracene-9,10-dione
CID 68952236
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
CID 135183157
1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione
CID 132525573
1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione
CID 163693434
1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 67666979

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium?
The IUPAC name of dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium (CID 23591271) is dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium.
What is the SMILES notation for dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium?
The canonical SMILES for dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium is Cc1ccc(NC[NH+](C)C)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium?
The InChIKey is XWZMXBRHWBUABG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O2/c1-11-8-9-14(19-10-20(2)3)16-15(11)17(21)12-6-4-5-7-13(12)18(16)22/h4-9,19H,10H2,1-3H3/p+1.
What are the key properties of dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium?
dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium has a molecular weight of 295.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium is sourced from PubChem (CID 23591271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).