3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide

C30H38I2N4O4 — CID 10628995

IUPAC3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1.[I-].[I-]
InChIInChI=1S/C30H36N4O4.2HI/c1-33(13-3-4-14-33)17-11-27(35)31-21-7-9-23-25(19-21)30(38)26-20-22(8-10-24(26)29(23)37)32-28(36)12-18-34(2)15-5-6-16-34;;/h7-10,19-20H,3-6,11-18H2,1-2H3;2*1H
InChIKeyAJUQIQLKZHZARO-UHFFFAOYSA-N
MW772.47 g/mol
LogP-2.39
Rot. Bonds8

About 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide

3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide (PubChem CID 10628995) 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-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide
PubChem CID10628995
Molecular FormulaC30H38I2N4O4
Molecular Weight772.47 g/mol
Exact Mass772.10
IUPAC Name3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide
SMILESC[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1.[I-].[I-]
InChIInChI=1S/C30H36N4O4.2HI/c1-33(13-3-4-14-33)17-11-27(35)31-21-7-9-23-25(19-21)30(38)26-20-22(8-10-24(26)29(23)37)32-28(36)12-18-34(2)15-5-6-16-34;;/h7-10,19-20H,3-6,11-18H2,1-2H3;2*1H
InChIKeyAJUQIQLKZHZARO-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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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide?
The IUPAC name of 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide (CID 10628995) is 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide.
What is the SMILES notation for 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide?
The canonical SMILES for 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide is C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1.[I-].[I-].
What is the InChIKey of 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide?
The InChIKey is AJUQIQLKZHZARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4.2HI/c1-33(13-3-4-14-33)17-11-27(35)31-21-7-9-23-25(19-21)30(38)26-20-22(8-10-24(26)29(23)37)32-28(36)12-18-34(2)15-5-6-16-34;;/h7-10,19-20H,3-6,11-18H2,1-2H3;2*1H.
What are the key properties of 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide?
3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-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-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide diiodide is sourced from PubChem (CID 10628995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).