6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one

C26H33N4O3+3 — CID 4747674

IUPAC6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3[nH]c4ccccc4[n+]3C)c(C)oc2c(C[NH+]2CC[NH+](C)CC2)c1O
InChIInChI=1S/C26H30N4O3/c1-5-17-14-18-24(32)22(26-27-20-8-6-7-9-21(20)29(26)4)16(2)33-25(18)19(23(17)31)15-30-12-10-28(3)11-13-30/h6-9,14H,5,10-13,15H2,1-4H3,(H,31,32)/p+3
InChIKeyUPNZOVNMNNYHSA-UHFFFAOYSA-Q
MW449.58 g/mol
LogP0.26
Rot. Bonds4

About 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one

6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (PubChem CID 4747674) has the molecular formula C26H33N4O3+3 and a molecular weight of 449.58 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
PubChem CID4747674
Molecular FormulaC26H33N4O3+3
Molecular Weight449.58 g/mol
Exact Mass449.25
IUPAC Name6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3[nH]c4ccccc4[n+]3C)c(C)oc2c(C[NH+]2CC[NH+](C)CC2)c1O
InChIInChI=1S/C26H30N4O3/c1-5-17-14-18-24(32)22(26-27-20-8-6-7-9-21(20)29(26)4)16(2)33-25(18)19(23(17)31)15-30-12-10-28(3)11-13-30/h6-9,14H,5,10-13,15H2,1-4H3,(H,31,32)/p+3
InChIKeyUPNZOVNMNNYHSA-UHFFFAOYSA-Q
XLogP0.26
TPSA78.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (CID 4747674) is 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is CCc1cc2c(=O)c(-c3[nH]c4ccccc4[n+]3C)c(C)oc2c(C[NH+]2CC[NH+](C)CC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The InChIKey is UPNZOVNMNNYHSA-UHFFFAOYSA-Q. The full InChI is InChI=1S/C26H30N4O3/c1-5-17-14-18-24(32)22(26-27-20-8-6-7-9-21(20)29(26)4)16(2)33-25(18)19(23(17)31)15-30-12-10-28(3)11-13-30/h6-9,14H,5,10-13,15H2,1-4H3,(H,31,32)/p+3.
What are the key properties of 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one has a molecular weight of 449.58 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 4747674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).