3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide

C30H38N4O6+2 — CID 10747944

IUPAC3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
SMILESC[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCOCC4)c2C3=O)CCOCC1
InChIInChI=1S/C30H36N4O6/c1-33(13-17-39-18-14-33)11-9-25(35)31-23-7-3-5-21-27(23)29(37)22-6-4-8-24(28(22)30(21)38)32-26(36)10-12-34(2)15-19-40-20-16-34/h3-8H,9-20H2,1-2H3/p+2
InChIKeyUVXZYPRCYXKDII-UHFFFAOYSA-P
MW550.66 g/mol
LogP2.07
Rot. Bonds8

About 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide

3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide (PubChem CID 10747944) has the molecular formula C30H38N4O6+2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
PubChem CID10747944
Molecular FormulaC30H38N4O6+2
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
SMILESC[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCOCC4)c2C3=O)CCOCC1
InChIInChI=1S/C30H36N4O6/c1-33(13-17-39-18-14-33)11-9-25(35)31-23-7-3-5-21-27(23)29(37)22-6-4-8-24(28(22)30(21)38)32-26(36)10-12-34(2)15-19-40-20-16-34/h3-8H,9-20H2,1-2H3/p+2
InChIKeyUVXZYPRCYXKDII-UHFFFAOYSA-P
XLogP2.07
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
CID 10652779
3-morpholin-4-yl-N-[5-(3-morpholin-4-ylpropanoylamino)-9,10-dioxoanthracen-1-yl]propanamide
CID 10815829
3-(2-hydroxyethylamino)-N-[5-[3-(2-hydroxyethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 102155791
4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 57403934
N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 8930746
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461
N-(9,10-dioxoanthracen-1-yl)-2-[4-(morpholine-4-carbonyl)phenoxy]acetamide
CID 18837778

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
The IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide (CID 10747944) is 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide.
What is the SMILES notation for 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
The canonical SMILES for 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide is C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCOCC4)c2C3=O)CCOCC1.
What is the InChIKey of 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
The InChIKey is UVXZYPRCYXKDII-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H36N4O6/c1-33(13-17-39-18-14-33)11-9-25(35)31-23-7-3-5-21-27(23)29(37)22-6-4-8-24(28(22)30(21)38)32-26(36)10-12-34(2)15-19-40-20-16-34/h3-8H,9-20H2,1-2H3/p+2.
What are the key properties of 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide has a molecular weight of 550.66 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide is sourced from PubChem (CID 10747944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).