3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

C30H38N4O6+2 — CID 10509578

IUPAC3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESC[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2C3=O)CCOCC1
InChIInChI=1S/C30H36N4O6/c1-33(11-15-39-16-12-33)9-7-27(35)31-21-3-5-23-25(19-21)30(38)26-20-22(4-6-24(26)29(23)37)32-28(36)8-10-34(2)13-17-40-18-14-34/h3-6,19-20H,7-18H2,1-2H3/p+2
InChIKeyQLUOZHWNXGCLJM-UHFFFAOYSA-P
MW550.66 g/mol
LogP2.07
Rot. Bonds8

About 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide (PubChem CID 10509578) 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-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
PubChem CID10509578
Molecular FormulaC30H38N4O6+2
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESC[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2C3=O)CCOCC1
InChIInChI=1S/C30H36N4O6/c1-33(11-15-39-16-12-33)9-7-27(35)31-21-3-5-23-25(19-21)30(38)26-20-22(4-6-24(26)29(23)37)32-28(36)8-10-34(2)13-17-40-18-14-34/h3-6,19-20H,7-18H2,1-2H3/p+2
InChIKeyQLUOZHWNXGCLJM-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide (CID 10509578) is 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide.
What is the SMILES notation for 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The canonical SMILES for 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide is C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2C3=O)CCOCC1.
What is the InChIKey of 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
The InChIKey is QLUOZHWNXGCLJM-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H36N4O6/c1-33(11-15-39-16-12-33)9-7-27(35)31-21-3-5-23-25(19-21)30(38)26-20-22(4-6-24(26)29(23)37)32-28(36)8-10-34(2)13-17-40-18-14-34/h3-6,19-20H,7-18H2,1-2H3/p+2.
What are the key properties of 3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide?
3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-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-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide is sourced from PubChem (CID 10509578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).