[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide

C26H34I2N4O4 — CID 10771147

IUPAC[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1C2=O.[I-].[I-]
InChIInChI=1S/C26H32N4O4.2HI/c1-29(2,3)13-11-23(31)27-17-7-9-19-21(15-17)25(33)20-10-8-18(16-22(20)26(19)34)28-24(32)12-14-30(4,5)6;;/h7-10,15-16H,11-14H2,1-6H3;2*1H
InChIKeyAJROAWPPFNRFMG-UHFFFAOYSA-N
MW720.39 g/mol
LogP-3.46
Rot. Bonds8

About [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide

[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide (PubChem CID 10771147) has the molecular formula C26H34I2N4O4 and a molecular weight of 720.39 g/mol. Its IUPAC name is [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
PubChem CID10771147
Molecular FormulaC26H34I2N4O4
Molecular Weight720.39 g/mol
Exact Mass720.07
IUPAC Name[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1C2=O.[I-].[I-]
InChIInChI=1S/C26H32N4O4.2HI/c1-29(2,3)13-11-23(31)27-17-7-9-19-21(15-17)25(33)20-10-8-18(16-22(20)26(19)34)28-24(32)12-14-30(4,5)6;;/h7-10,15-16H,11-14H2,1-6H3;2*1H
InChIKeyAJROAWPPFNRFMG-UHFFFAOYSA-N
XLogP-3.46
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.39
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
CID 10842930
[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
CID 10556992
(3-anilino-3-oxopropyl)-trimethylazanium
CID 173269381
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
CID 10628996
3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
CID 54263970
2-(2-methylpropylamino)-N-[7-[[2-(2-methylpropylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]acetamide
CID 44568765
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide
CID 135839434
(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
CID 25107498
N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839014

Frequently Asked Questions

What is the IUPAC name of [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide?
The IUPAC name of [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide (CID 10771147) is [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide.
What is the SMILES notation for [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide?
The canonical SMILES for [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide is C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1C2=O.[I-].[I-].
What is the InChIKey of [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide?
The InChIKey is AJROAWPPFNRFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4.2HI/c1-29(2,3)13-11-23(31)27-17-7-9-19-21(15-17)25(33)20-10-8-18(16-22(20)26(19)34)28-24(32)12-14-30(4,5)6;;/h7-10,15-16H,11-14H2,1-6H3;2*1H.
What are the key properties of [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide?
[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide has a molecular weight of 720.39 g/mol, XLogP of -3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide is sourced from PubChem (CID 10771147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).