6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate

C28H34N4O3 — CID 1386805

IUPAC6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(C[NH+]2CCN(C)CC2)c1[O-]
InChIInChI=1S/C28H34N4O3/c1-6-18-15-19-25(34)23(28-29-21-9-7-8-10-22(21)31(28)5)26(17(2)3)35-27(19)20(24(18)33)16-32-13-11-30(4)12-14-32/h7-10,15,17,33H,6,11-14,16H2,1-5H3
InChIKeyCTAJQLLXYYETDN-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.44
Rot. Bonds5

About 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate

6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate (PubChem CID 1386805) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate.

Molecular Properties

Compound Name6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate
PubChem CID1386805
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(C[NH+]2CCN(C)CC2)c1[O-]
InChIInChI=1S/C28H34N4O3/c1-6-18-15-19-25(34)23(28-29-21-9-7-8-10-22(21)31(28)5)26(17(2)3)35-27(19)20(24(18)33)16-32-13-11-30(4)12-14-32/h7-10,15,17,33H,6,11-14,16H2,1-5H3
InChIKeyCTAJQLLXYYETDN-UHFFFAOYSA-N
XLogP2.44
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate?
The IUPAC name of 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate (CID 1386805) is 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate.
What is the SMILES notation for 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate?
The canonical SMILES for 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(C[NH+]2CCN(C)CC2)c1[O-].
What is the InChIKey of 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate?
The InChIKey is CTAJQLLXYYETDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-6-18-15-19-25(34)23(28-29-21-9-7-8-10-22(21)31(28)5)26(17(2)3)35-27(19)20(24(18)33)16-32-13-11-30(4)12-14-32/h7-10,15,17,33H,6,11-14,16H2,1-5H3.
What are the key properties of 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate?
6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate has a molecular weight of 474.61 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate is sourced from PubChem (CID 1386805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).