1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione

C28H46N4O4 — CID 67842881

IUPAC1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCC(C(N)CCCCCCCCCN)N2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C28H46N4O4/c1-21-19-25(33)31(27(21)35)18-14-10-6-8-12-16-24(32-26(34)20-22(2)28(32)36)23(30)15-11-7-4-3-5-9-13-17-29/h19-20,23-24H,3-18,29-30H2,1-2H3
InChIKeyBJAFOHVDDKUPTF-UHFFFAOYSA-N
MW502.70 g/mol
LogP3.73
Rot. Bonds19

About 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione

1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione (PubChem CID 67842881) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione
PubChem CID67842881
Molecular FormulaC28H46N4O4
Molecular Weight502.70 g/mol
Exact Mass502.35
IUPAC Name1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCC(C(N)CCCCCCCCCN)N2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C28H46N4O4/c1-21-19-25(33)31(27(21)35)18-14-10-6-8-12-16-24(32-26(34)20-22(2)28(32)36)23(30)15-11-7-4-3-5-9-13-17-29/h19-20,23-24H,3-18,29-30H2,1-2H3
InChIKeyBJAFOHVDDKUPTF-UHFFFAOYSA-N
XLogP3.73
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione (CID 67842881) is 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCCCCCCC(C(N)CCCCCCCCCN)N2C(=O)C=C(C)C2=O)C1=O.
What is the InChIKey of 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione?
The InChIKey is BJAFOHVDDKUPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O4/c1-21-19-25(33)31(27(21)35)18-14-10-6-8-12-16-24(32-26(34)20-22(2)28(32)36)23(30)15-11-7-4-3-5-9-13-17-29/h19-20,23-24H,3-18,29-30H2,1-2H3.
What are the key properties of 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione?
1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione has a molecular weight of 502.70 g/mol, XLogP of 3.73, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9,18-diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 67842881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).