1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione

C20H26N3O3+ — CID 166454026

IUPAC1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione
SMILESC#CC[N+]1(CC#C)CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H26N3O3/c1-3-14-23(15-4-2)16-12-21(13-17-23)18(24)8-6-5-7-11-22-19(25)9-10-20(22)26/h1-2,9-10H,5-8,11-17H2/q+1
InChIKeyVJKYJUJBPFIRPZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.40
Rot. Bonds8

About 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione

1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione (PubChem CID 166454026) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione
PubChem CID166454026
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione
SMILESC#CC[N+]1(CC#C)CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H26N3O3/c1-3-14-23(15-4-2)16-12-21(13-17-23)18(24)8-6-5-7-11-22-19(25)9-10-20(22)26/h1-2,9-10H,5-8,11-17H2/q+1
InChIKeyVJKYJUJBPFIRPZ-UHFFFAOYSA-N
XLogP0.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione with MolForge

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Related Compounds

4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
CID 144703044
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
CID 170127694
1-[6-oxo-6-[(3R)-3-propan-2-ylpyrrolidin-1-yl]hexyl]pyrrole-2,5-dione
CID 134403317
1-hex-5-ynylpyrrole-2,5-dione
CID 71485174
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione (CID 166454026) is 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione is C#CC[N+]1(CC#C)CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione?
The InChIKey is VJKYJUJBPFIRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O3/c1-3-14-23(15-4-2)16-12-21(13-17-23)18(24)8-6-5-7-11-22-19(25)9-10-20(22)26/h1-2,9-10H,5-8,11-17H2/q+1.
What are the key properties of 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione?
1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione has a molecular weight of 356.45 g/mol, XLogP of 0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 166454026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).