2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid

C28H27F3N2O5 — CID 71455461

IUPAC2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O3.C2HF3O2/c27-12-4-1-5-13-28-17-18-8-10-21(11-9-18)31-25-16-24(29)22-14-19-6-2-3-7-20(19)15-23(22)26(25)30;3-2(4,5)1(6)7/h2-3,6-11,14-16,28H,1,4-5,12-13,17,27H2;(H,6,7)
InChIKeyRHHNWJCCBPASBZ-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.03
Rot. Bonds9

About 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid

2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71455461) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
PubChem CID71455461
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O3.C2HF3O2/c27-12-4-1-5-13-28-17-18-8-10-21(11-9-18)31-25-16-24(29)22-14-19-6-2-3-7-20(19)15-23(22)26(25)30;3-2(4,5)1(6)7/h2-3,6-11,14-16,28H,1,4-5,12-13,17,27H2;(H,6,7)
InChIKeyRHHNWJCCBPASBZ-UHFFFAOYSA-N
XLogP5.03
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.03
H-Bond Donors ≤ 53
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-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid (CID 71455461) is 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid is NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RHHNWJCCBPASBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.C2HF3O2/c27-12-4-1-5-13-28-17-18-8-10-21(11-9-18)31-25-16-24(29)22-14-19-6-2-3-7-20(19)15-23(22)26(25)30;3-2(4,5)1(6)7/h2-3,6-11,14-16,28H,1,4-5,12-13,17,27H2;(H,6,7).
What are the key properties of 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 528.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-aminopentylamino)methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71455461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).