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

C21H26N3O2+ — CID 169011671

IUPACdimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium
SMILESCCC[N+](C)(C)CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H25N3O2/c1-5-12-24(3,4)13-23-17-11-10-16(22-2)18-19(17)21(26)15-9-7-6-8-14(15)20(18)25/h6-11H,5,12-13H2,1-4H3,(H-,22,23,25,26)/p+1
InChIKeyHUMQBEHUKSROLQ-UHFFFAOYSA-O
MW352.46 g/mol
LogP3.36
Rot. Bonds6

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

dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium (PubChem CID 169011671) has the molecular formula C21H26N3O2+ and a molecular weight of 352.46 g/mol. Its IUPAC name is dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium.

Molecular Properties

Compound Namedimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium
PubChem CID169011671
Molecular FormulaC21H26N3O2+
Molecular Weight352.46 g/mol
Exact Mass352.20
IUPAC Namedimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium
SMILESCCC[N+](C)(C)CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H25N3O2/c1-5-12-24(3,4)13-23-17-11-10-16(22-2)18-19(17)21(26)15-9-7-6-8-14(15)20(18)25/h6-11H,5,12-13H2,1-4H3,(H-,22,23,25,26)/p+1
InChIKeyHUMQBEHUKSROLQ-UHFFFAOYSA-O
XLogP3.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 31420
CID 31420
CID 17191
CID 17191
CID 31416
CID 31416
CID 61719
CID 61719
CID 3766139
CID 3766139
CID 2134
CID 2134
CID 6706
CID 6706
CID 20549
CID 20549
CID 14650
CID 14650
CID 17189
CID 17189
CID 80834
CID 80834
CID 66479
CID 66479

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium?
The IUPAC name of dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium (CID 169011671) is dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium.
What is the SMILES notation for dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium?
The canonical SMILES for dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium is CCC[N+](C)(C)CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium?
The InChIKey is HUMQBEHUKSROLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2/c1-5-12-24(3,4)13-23-17-11-10-16(22-2)18-19(17)21(26)15-9-7-6-8-14(15)20(18)25/h6-11H,5,12-13H2,1-4H3,(H-,22,23,25,26)/p+1.
What are the key properties of dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium?
dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium has a molecular weight of 352.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium is sourced from PubChem (CID 169011671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).