1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione

C22H30ClN7O2 — CID 68950005

IUPAC1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione
SMILESNCCNc1ccc(NCCN)c2c1C(=O)c1c(NCCN)ccc(NCCCl)c1C2=O
InChIInChI=1S/C22H30ClN7O2/c23-5-9-27-13-1-2-14(28-10-6-24)18-17(13)21(31)19-15(29-11-7-25)3-4-16(30-12-8-26)20(19)22(18)32/h1-4,27-30H,5-12,24-26H2
InChIKeyYIMCCAZVGVBOLP-UHFFFAOYSA-N
MW459.98 g/mol
LogP1.22
Rot. Bonds12

About 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione

1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione (PubChem CID 68950005) has the molecular formula C22H30ClN7O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione
PubChem CID68950005
Molecular FormulaC22H30ClN7O2
Molecular Weight459.98 g/mol
Exact Mass459.21
IUPAC Name1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione
SMILESNCCNc1ccc(NCCN)c2c1C(=O)c1c(NCCN)ccc(NCCCl)c1C2=O
InChIInChI=1S/C22H30ClN7O2/c23-5-9-27-13-1-2-14(28-10-6-24)18-17(13)21(31)19-15(29-11-7-25)3-4-16(30-12-8-26)20(19)22(18)32/h1-4,27-30H,5-12,24-26H2
InChIKeyYIMCCAZVGVBOLP-UHFFFAOYSA-N
XLogP1.22
TPSA160.32 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 51.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione?
The IUPAC name of 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione (CID 68950005) is 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione is NCCNc1ccc(NCCN)c2c1C(=O)c1c(NCCN)ccc(NCCCl)c1C2=O.
What is the InChIKey of 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione?
The InChIKey is YIMCCAZVGVBOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O2/c23-5-9-27-13-1-2-14(28-10-6-24)18-17(13)21(31)19-15(29-11-7-25)3-4-16(30-12-8-26)20(19)22(18)32/h1-4,27-30H,5-12,24-26H2.
What are the key properties of 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione?
1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione has a molecular weight of 459.98 g/mol, XLogP of 1.22, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione is sourced from PubChem (CID 68950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).