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

C30H38N4O4+2 — CID 10628996

IUPAC3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESC[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1
InChIInChI=1S/C30H36N4O4/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/p+2
InChIKeyVGLMKBBLPKDZQV-UHFFFAOYSA-P
MW518.66 g/mol
LogP3.60
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

3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide (PubChem CID 10628996) has the molecular formula C30H38N4O4+2 and a molecular weight of 518.66 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.

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
PubChem CID10628996
Molecular FormulaC30H38N4O4+2
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
SMILESC[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1
InChIInChI=1S/C30H36N4O4/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/p+2
InChIKeyVGLMKBBLPKDZQV-UHFFFAOYSA-P
XLogP3.60
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
CID 10771147
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
2-(2-methylpropylamino)-N-[7-[[2-(2-methylpropylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]acetamide
CID 44568765
[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
CID 10842930
3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
CID 54263970
[3-[[7-[3-[diethyl(methyl)azaniumyl]propanoylamino]-9-oxofluoren-2-yl]amino]-3-oxopropyl]-diethyl-methylazanium diiodide
CID 10556992
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
3-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
CID 18070369
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
N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide
CID 135839434

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?
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 (CID 10628996) is 3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide.
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?
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 is C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1.
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?
The InChIKey is VGLMKBBLPKDZQV-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H36N4O4/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/p+2.
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?
3-(1-methylpyrrolidin-1-ium-1-yl)-N-[7-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide has a molecular weight of 518.66 g/mol, XLogP of 3.60, 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 is sourced from PubChem (CID 10628996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).