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'}

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Related Compounds

3570-0208 [Pmid:19807662]
CID 3092570
2-(1H-benzimidazol-2-yl)-1-(5-ethyl-2,4-dihydroxyphenyl)ethanone
CID 645078
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1286957
2-{2-[3-(dimethylamino)propyl]-1H-benzimidazol-5-yl}-7,8-dimethoxy-4H-chromen-4-one
CID 10158306
5-methoxy-1''-(2-phenyl-1H-benzo[d]imidazole-5-carbonyl)spiro[chroman-2,4''-piperidin]-4-one
CID 46884683
(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681998
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-4H-chromen-4-one
CID 5322344
6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(morpholinomethyl)-4H-chromen-4-one
CID 1130514
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one
CID 1130523
6-ethyl-7-hydroxy-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
CID 1278654
6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1280384
8-((diethylamino)methyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
CID 1286959

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).