3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

C25H27N3O3 — CID 1391484

IUPAC3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCC(C)CC2)c1[O-]
InChIInChI=1S/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27)
InChIKeyKINIMPMVNCSFNS-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.79
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (PubChem CID 1391484) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
PubChem CID1391484
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCC(C)CC2)c1[O-]
InChIInChI=1S/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27)
InChIKeyKINIMPMVNCSFNS-UHFFFAOYSA-N
XLogP2.79
TPSA86.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (CID 1391484) is 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCC(C)CC2)c1[O-].
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The InChIKey is KINIMPMVNCSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate has a molecular weight of 417.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is sourced from PubChem (CID 1391484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).