1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione

C15H28N4O2 — CID 19755998

IUPAC1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione
SMILESNCCN(CCN)CCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H28N4O2/c16-8-12-18(13-9-17)10-4-2-1-3-5-11-19-14(20)6-7-15(19)21/h6-7H,1-5,8-13,16-17H2
InChIKeyNDTKBLKXHHRELB-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.08
Rot. Bonds12

About 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione

1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione (PubChem CID 19755998) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione
PubChem CID19755998
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione
SMILESNCCN(CCN)CCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H28N4O2/c16-8-12-18(13-9-17)10-4-2-1-3-5-11-19-14(20)6-7-15(19)21/h6-7H,1-5,8-13,16-17H2
InChIKeyNDTKBLKXHHRELB-UHFFFAOYSA-N
XLogP0.08
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione?
The IUPAC name of 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione (CID 19755998) is 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione is NCCN(CCN)CCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione?
The InChIKey is NDTKBLKXHHRELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c16-8-12-18(13-9-17)10-4-2-1-3-5-11-19-14(20)6-7-15(19)21/h6-7H,1-5,8-13,16-17H2.
What are the key properties of 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione?
1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione has a molecular weight of 296.41 g/mol, XLogP of 0.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione is sourced from PubChem (CID 19755998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).