2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione

C21H32N4O2 — CID 10643044

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(NCCCNCCCCNCCCN)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H32N4O2/c1-16-19(21(27)18-9-3-2-8-17(18)20(16)26)25-15-7-14-24-12-5-4-11-23-13-6-10-22/h2-3,8-9,23-25H,4-7,10-15,22H2,1H3
InChIKeyGZFRYIAWJXNYJU-UHFFFAOYSA-N
MW372.51 g/mol
LogP1.63
Rot. Bonds13

About 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione

2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione (PubChem CID 10643044) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione
PubChem CID10643044
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(NCCCNCCCCNCCCN)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H32N4O2/c1-16-19(21(27)18-9-3-2-8-17(18)20(16)26)25-15-7-14-24-12-5-4-11-23-13-6-10-22/h2-3,8-9,23-25H,4-7,10-15,22H2,1H3
InChIKeyGZFRYIAWJXNYJU-UHFFFAOYSA-N
XLogP1.63
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione (CID 10643044) is 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione is CC1=C(NCCCNCCCCNCCCN)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione?
The InChIKey is GZFRYIAWJXNYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-16-19(21(27)18-9-3-2-8-17(18)20(16)26)25-15-7-14-24-12-5-4-11-23-13-6-10-22/h2-3,8-9,23-25H,4-7,10-15,22H2,1H3.
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione?
2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 10643044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).