acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride

C67H53ClN4O9 — CID 160517382

IUPACacetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride
SMILESCC.CC(=O)O.Cc1ccc2c(c1)oc1c3ccccc3c(=O)[nH]c21.Cc1ccc2c(c1)oc1c3ccccc3c(C)nc21.Cl.O=c1[nH]c2c3ccccc3oc2c2ccccc12.O=c1[nH]c2c3ccccc3oc2c2ccccc12
InChIInChI=1S/C17H13NO.C16H11NO2.2C15H9NO2.C2H4O2.C2H6.ClH/c1-10-7-8-14-15(9-10)19-17-13-6-4-3-5-12(13)11(2)18-16(14)17;1-9-6-7-12-13(8-9)19-15-10-4-2-3-5-11(10)16(18)17-14(12)15;2*17-15-10-6-2-1-5-9(10)14-13(16-15)11-7-3-4-8-12(11)18-14;1-2(3)4;1-2;/h3-9H,1-2H3;2-8H,1H3,(H,17,18);2*1-8H,(H,16,17);1H3,(H,3,4);1-2H3;1H
InChIKeyHEAFYAYLXQQLOB-UHFFFAOYSA-N
MW1093.63 g/mol
LogP16.88
Rot. Bonds

About acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride

acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride (PubChem CID 160517382) has the molecular formula C67H53ClN4O9 and a molecular weight of 1093.63 g/mol. Its IUPAC name is acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Nameacetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride
PubChem CID160517382
Molecular FormulaC67H53ClN4O9
Molecular Weight1093.63 g/mol
Exact Mass1092.35
IUPAC Nameacetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride
SMILESCC.CC(=O)O.Cc1ccc2c(c1)oc1c3ccccc3c(=O)[nH]c21.Cc1ccc2c(c1)oc1c3ccccc3c(C)nc21.Cl.O=c1[nH]c2c3ccccc3oc2c2ccccc12.O=c1[nH]c2c3ccccc3oc2c2ccccc12
InChIInChI=1S/C17H13NO.C16H11NO2.2C15H9NO2.C2H4O2.C2H6.ClH/c1-10-7-8-14-15(9-10)19-17-13-6-4-3-5-12(13)11(2)18-16(14)17;1-9-6-7-12-13(8-9)19-15-10-4-2-3-5-11(10)16(18)17-14(12)15;2*17-15-10-6-2-1-5-9(10)14-13(16-15)11-7-3-4-8-12(11)18-14;1-2(3)4;1-2;/h3-9H,1-2H3;2-8H,1H3,(H,17,18);2*1-8H,(H,16,17);1H3,(H,3,4);1-2H3;1H
InChIKeyHEAFYAYLXQQLOB-UHFFFAOYSA-N
XLogP16.88
TPSA201.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.63
LogP ≤ 516.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride (CID 160517382) is acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride is CC.CC(=O)O.Cc1ccc2c(c1)oc1c3ccccc3c(=O)[nH]c21.Cc1ccc2c(c1)oc1c3ccccc3c(C)nc21.Cl.O=c1[nH]c2c3ccccc3oc2c2ccccc12.O=c1[nH]c2c3ccccc3oc2c2ccccc12.
What is the InChIKey of acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride?
The InChIKey is HEAFYAYLXQQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO.C16H11NO2.2C15H9NO2.C2H4O2.C2H6.ClH/c1-10-7-8-14-15(9-10)19-17-13-6-4-3-5-12(13)11(2)18-16(14)17;1-9-6-7-12-13(8-9)19-15-10-4-2-3-5-11(10)16(18)17-14(12)15;2*17-15-10-6-2-1-5-9(10)14-13(16-15)11-7-3-4-8-12(11)18-14;1-2(3)4;1-2;/h3-9H,1-2H3;2-8H,1H3,(H,17,18);2*1-8H,(H,16,17);1H3,(H,3,4);1-2H3;1H.
What are the key properties of acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride?
acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride has a molecular weight of 1093.63 g/mol, XLogP of 16.88, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(6H-[1]benzofuro[3,2-c]isoquinolin-5-one);5,9-dimethyl-[1]benzofuro[3,2-c]isoquinoline;ethane;9-methyl-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 160517382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).