2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione

C19H19N2O4S+ — CID 7074376

IUPAC2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C19H18N2O4S/c1-20-8-10-21(11-9-20)26(24,25)13-6-7-16-17(12-13)19(23)15-5-3-2-4-14(15)18(16)22/h2-7,12H,8-11H2,1H3/p+1
InChIKeyKTIVOUXYYCRAQR-UHFFFAOYSA-O
MW371.44 g/mol
LogP-0.02
Rot. Bonds2

About 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione

2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione (PubChem CID 7074376) has the molecular formula C19H19N2O4S+ and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
PubChem CID7074376
Molecular FormulaC19H19N2O4S+
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C19H18N2O4S/c1-20-8-10-21(11-9-20)26(24,25)13-6-7-16-17(12-13)19(23)15-5-3-2-4-14(15)18(16)22/h2-7,12H,8-11H2,1H3/p+1
InChIKeyKTIVOUXYYCRAQR-UHFFFAOYSA-O
XLogP-0.02
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine
CID 3340443
2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
CID 25123757
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylanthracene-9,10-dione
CID 7432384
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370
2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
CID 46851999
2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione
CID 16805660
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione?
The IUPAC name of 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione (CID 7074376) is 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione is C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione?
The InChIKey is KTIVOUXYYCRAQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O4S/c1-20-8-10-21(11-9-20)26(24,25)13-6-7-16-17(12-13)19(23)15-5-3-2-4-14(15)18(16)22/h2-7,12H,8-11H2,1H3/p+1.
What are the key properties of 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione?
2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione has a molecular weight of 371.44 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 7074376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).