1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione

C22H24N3O4+ — CID 7126042

IUPAC1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione
SMILESC[NH+]1CCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C22H23N3O4/c1-24-9-11-25(12-10-24)22(29)17-7-6-16-18(19(17)23-8-13-26)21(28)15-5-3-2-4-14(15)20(16)27/h2-7,23,26H,8-13H2,1H3/p+1
InChIKeyLAGHIVYGGJQQFI-UHFFFAOYSA-O
MW394.45 g/mol
LogP-0.16
Rot. Bonds4

About 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione

1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione (PubChem CID 7126042) has the molecular formula C22H24N3O4+ and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione
PubChem CID7126042
Molecular FormulaC22H24N3O4+
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione
SMILESC[NH+]1CCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C22H23N3O4/c1-24-9-11-25(12-10-24)22(29)17-7-6-16-18(19(17)23-8-13-26)21(28)15-5-3-2-4-14(15)20(16)27/h2-7,23,26H,8-13H2,1H3/p+1
InChIKeyLAGHIVYGGJQQFI-UHFFFAOYSA-O
XLogP-0.16
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione?
The IUPAC name of 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione (CID 7126042) is 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione?
The canonical SMILES for 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione is C[NH+]1CCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione?
The InChIKey is LAGHIVYGGJQQFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O4/c1-24-9-11-25(12-10-24)22(29)17-7-6-16-18(19(17)23-8-13-26)21(28)15-5-3-2-4-14(15)20(16)27/h2-7,23,26H,8-13H2,1H3/p+1.
What are the key properties of 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione?
1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione has a molecular weight of 394.45 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione is sourced from PubChem (CID 7126042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).