2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione

C26H34N4O3 — CID 71450093

IUPAC2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione
SMILESNCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H34N4O3/c27-12-3-13-28-14-4-15-29-16-5-17-30-19-20-8-10-21(11-9-20)33-25-18-24(31)22-6-1-2-7-23(22)26(25)32/h1-2,6-11,18,28-30H,3-5,12-17,19,27H2
InChIKeyXBBWOYAFRQEDPQ-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.43
Rot. Bonds15

About 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione

2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione (PubChem CID 71450093) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione
PubChem CID71450093
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione
SMILESNCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H34N4O3/c27-12-3-13-28-14-4-15-29-16-5-17-30-19-20-8-10-21(11-9-20)33-25-18-24(31)22-6-1-2-7-23(22)26(25)32/h1-2,6-11,18,28-30H,3-5,12-17,19,27H2
InChIKeyXBBWOYAFRQEDPQ-UHFFFAOYSA-N
XLogP2.43
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione?
The IUPAC name of 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione (CID 71450093) is 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione is NCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione?
The InChIKey is XBBWOYAFRQEDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c27-12-3-13-28-14-4-15-29-16-5-17-30-19-20-8-10-21(11-9-20)33-25-18-24(31)22-6-1-2-7-23(22)26(25)32/h1-2,6-11,18,28-30H,3-5,12-17,19,27H2.
What are the key properties of 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione?
2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione has a molecular weight of 450.58 g/mol, XLogP of 2.43, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione is sourced from PubChem (CID 71450093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).