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

C30H38I2N4O4 — CID 10652779

IUPAC3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCC4)cccc2C3=O)CCCC1.[I-].[I-]
InChIInChI=1S/C30H36N4O4.2HI/c1-33(15-3-4-16-33)19-13-25(35)31-23-11-7-9-21-27(23)30(38)28-22(29(21)37)10-8-12-24(28)32-26(36)14-20-34(2)17-5-6-18-34;;/h7-12H,3-6,13-20H2,1-2H3;2*1H
InChIKeySAHVGJKUTZLENU-UHFFFAOYSA-N
MW772.47 g/mol
LogP-2.39
Rot. Bonds8

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

3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide (PubChem CID 10652779) has the molecular formula C30H38I2N4O4 and a molecular weight of 772.47 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
PubChem CID10652779
Molecular FormulaC30H38I2N4O4
Molecular Weight772.47 g/mol
Exact Mass772.10
IUPAC Name3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCC4)cccc2C3=O)CCCC1.[I-].[I-]
InChIInChI=1S/C30H36N4O4.2HI/c1-33(15-3-4-16-33)19-13-25(35)31-23-11-7-9-21-27(23)30(38)28-22(29(21)37)10-8-12-24(28)32-26(36)14-20-34(2)17-5-6-18-34;;/h7-12H,3-6,13-20H2,1-2H3;2*1H
InChIKeySAHVGJKUTZLENU-UHFFFAOYSA-N
XLogP-2.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.47
LogP ≤ 5-2.39
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-(4-methylmorpholin-4-ium-4-yl)-N-[5-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 10747944
3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 57403934
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
3-(2-hydroxyethylamino)-N-[5-[3-(2-hydroxyethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 102155791
N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711
methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate
CID 46244694
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 8930746
3-morpholin-4-yl-N-[5-(3-morpholin-4-ylpropanoylamino)-9,10-dioxoanthracen-1-yl]propanamide
CID 10815829

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The IUPAC name of 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) is 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.
What is the SMILES notation for 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The canonical SMILES for 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCC4)cccc2C3=O)CCCC1.[I-].[I-].
What is the InChIKey of 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The InChIKey is SAHVGJKUTZLENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4.2HI/c1-33(15-3-4-16-33)19-13-25(35)31-23-11-7-9-21-27(23)30(38)28-22(29(21)37)10-8-12-24(28)32-26(36)14-20-34(2)17-5-6-18-34;;/h7-12H,3-6,13-20H2,1-2H3;2*1H.
What are the key properties of 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide has a molecular weight of 772.47 g/mol, XLogP of -2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is sourced from PubChem (CID 10652779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).