2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide

C36H35BrN4O4 — CID 162327953

IUPAC2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
SMILESCNc1ccc(NCCC[N+](C)(C)CCNc2cccc3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C36H34N4O4.BrH/c1-37-27-16-17-29(32-31(27)35(43)24-12-6-7-13-25(24)36(32)44)38-18-9-20-40(2,3)21-19-39-28-15-8-14-26-30(28)34(42)23-11-5-4-10-22(23)33(26)41;/h4-8,10-17H,9,18-21H2,1-3H3,(H2-,37,38,39,41,42,43,44);1H
InChIKeyOMRDXEUKYBXYMV-UHFFFAOYSA-N
MW667.60 g/mol
LogP2.27
Rot. Bonds10

About 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide

2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide (PubChem CID 162327953) has the molecular formula C36H35BrN4O4 and a molecular weight of 667.60 g/mol. Its IUPAC name is 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide.

Molecular Properties

Compound Name2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
PubChem CID162327953
Molecular FormulaC36H35BrN4O4
Molecular Weight667.60 g/mol
Exact Mass666.18
IUPAC Name2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
SMILESCNc1ccc(NCCC[N+](C)(C)CCNc2cccc3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C36H34N4O4.BrH/c1-37-27-16-17-29(32-31(27)35(43)24-12-6-7-13-25(24)36(32)44)38-18-9-20-40(2,3)21-19-39-28-15-8-14-26-30(28)34(42)23-11-5-4-10-22(23)33(26)41;/h4-8,10-17H,9,18-21H2,1-3H3,(H2-,37,38,39,41,42,43,44);1H
InChIKeyOMRDXEUKYBXYMV-UHFFFAOYSA-N
XLogP2.27
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.60
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide
CID 162322629
2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium
CID 145157529
dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium
CID 169011671
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
CID 166725648
2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
CID 67449890
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
CID 135183157
1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione
CID 163693434
[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium
CID 102038759

Frequently Asked Questions

What is the IUPAC name of 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide?
The IUPAC name of 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide (CID 162327953) is 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide.
What is the SMILES notation for 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide?
The canonical SMILES for 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide is CNc1ccc(NCCC[N+](C)(C)CCNc2cccc3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide?
The InChIKey is OMRDXEUKYBXYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4.BrH/c1-37-27-16-17-29(32-31(27)35(43)24-12-6-7-13-25(24)36(32)44)38-18-9-20-40(2,3)21-19-39-28-15-8-14-26-30(28)34(42)23-11-5-4-10-22(23)33(26)41;/h4-8,10-17H,9,18-21H2,1-3H3,(H2-,37,38,39,41,42,43,44);1H.
What are the key properties of 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide?
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide has a molecular weight of 667.60 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide is sourced from PubChem (CID 162327953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).