3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide

C30H38I2N4O6 — CID 10509575

IUPAC3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCOCC4)cccc2C3=O)CCOCC1.[I-].[I-]
InChIInChI=1S/C30H36N4O6.2HI/c1-33(13-17-39-18-14-33)11-9-25(35)31-23-7-3-5-21-27(23)30(38)28-22(29(21)37)6-4-8-24(28)32-26(36)10-12-34(2)15-19-40-20-16-34;;/h3-8H,9-20H2,1-2H3;2*1H
InChIKeyAWMSVOWZANMZLP-UHFFFAOYSA-N
MW804.46 g/mol
LogP-3.92
Rot. Bonds8

About 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide

3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide (PubChem CID 10509575) has the molecular formula C30H38I2N4O6 and a molecular weight of 804.46 g/mol. Its IUPAC name is 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.

Molecular Properties

Compound Name3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
PubChem CID10509575
Molecular FormulaC30H38I2N4O6
Molecular Weight804.46 g/mol
Exact Mass804.09
IUPAC Name3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCOCC4)cccc2C3=O)CCOCC1.[I-].[I-]
InChIInChI=1S/C30H36N4O6.2HI/c1-33(13-17-39-18-14-33)11-9-25(35)31-23-7-3-5-21-27(23)30(38)28-22(29(21)37)6-4-8-24(28)32-26(36)10-12-34(2)15-19-40-20-16-34;;/h3-8H,9-20H2,1-2H3;2*1H
InChIKeyAWMSVOWZANMZLP-UHFFFAOYSA-N
XLogP-3.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.46
LogP ≤ 5-3.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide (CID 10509575) is 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.
What is the SMILES notation for 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The canonical SMILES for 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCOCC4)cccc2C3=O)CCOCC1.[I-].[I-].
What is the InChIKey of 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The InChIKey is AWMSVOWZANMZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6.2HI/c1-33(13-17-39-18-14-33)11-9-25(35)31-23-7-3-5-21-27(23)30(38)28-22(29(21)37)6-4-8-24(28)32-26(36)10-12-34(2)15-19-40-20-16-34;;/h3-8H,9-20H2,1-2H3;2*1H.
What are the key properties of 3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
3-(4-methylmorpholin-4-ium-4-yl)-N-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide has a molecular weight of 804.46 g/mol, XLogP of -3.92, 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-[8-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is sourced from PubChem (CID 10509575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).