3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium

C26H38N4O2+2 — CID 169006734

IUPAC3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNc1cccc2c1C(=O)c1c(NCCC[N+](C)(C)C)cccc1C2=O
InChIInChI=1S/C26H37N4O2/c1-29(2,3)17-9-15-27-21-13-7-11-19-23(21)26(32)24-20(25(19)31)12-8-14-22(24)28-16-10-18-30(4,5)6/h7-8,11-14H,9-10,15-18H2,1-6H3,(H-,27,28,32)/q+1/p+1
InChIKeyLSJPPVCVBGIUOU-UHFFFAOYSA-O
MW438.62 g/mol
LogP3.48
Rot. Bonds10

About 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium

3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium (PubChem CID 169006734) has the molecular formula C26H38N4O2+2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
PubChem CID169006734
Molecular FormulaC26H38N4O2+2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNc1cccc2c1C(=O)c1c(NCCC[N+](C)(C)C)cccc1C2=O
InChIInChI=1S/C26H37N4O2/c1-29(2,3)17-9-15-27-21-13-7-11-19-23(21)26(32)24-20(25(19)31)12-8-14-22(24)28-16-10-18-30(4,5)6/h7-8,11-14H,9-10,15-18H2,1-6H3,(H-,27,28,32)/q+1/p+1
InChIKeyLSJPPVCVBGIUOU-UHFFFAOYSA-O
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.48
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium with MolForge

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Related Compounds

3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
CID 67449890
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium
CID 145157529
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
1-(ethylamino)-5-(2-methoxyethylamino)anthracene-9,10-dione
CID 140546336
1,8-bis(prop-2-enylamino)anthracene-9,10-dione
CID 66781266
6-chloro-1-(propylamino)anthracene-9,10-dione
CID 21419216
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422

Frequently Asked Questions

What is the IUPAC name of 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium (CID 169006734) is 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium is C[N+](C)(C)CCCNc1cccc2c1C(=O)c1c(NCCC[N+](C)(C)C)cccc1C2=O.
What is the InChIKey of 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium?
The InChIKey is LSJPPVCVBGIUOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37N4O2/c1-29(2,3)17-9-15-27-21-13-7-11-19-23(21)26(32)24-20(25(19)31)12-8-14-22(24)28-16-10-18-30(4,5)6/h7-8,11-14H,9-10,15-18H2,1-6H3,(H-,27,28,32)/q+1/p+1.
What are the key properties of 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium?
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium has a molecular weight of 438.62 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium is sourced from PubChem (CID 169006734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).