3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one

C19H22N2O3+2 — CID 6309365

IUPAC3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
SMILESC[NH+]1CC[NH+](Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC1
InChIInChI=1S/C19H20N2O3/c1-20-8-10-21(11-9-20)12-16-17(22)7-6-14-13-4-2-3-5-15(13)19(23)24-18(14)16/h2-7,22H,8-12H2,1H3/p+2
InChIKeyNWHFPTVSFCZSAL-UHFFFAOYSA-P
MW326.40 g/mol
LogP-0.44
Rot. Bonds2

About 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one

3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one (PubChem CID 6309365) has the molecular formula C19H22N2O3+2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
PubChem CID6309365
Molecular FormulaC19H22N2O3+2
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
SMILESC[NH+]1CC[NH+](Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC1
InChIInChI=1S/C19H20N2O3/c1-20-8-10-21(11-9-20)12-16-17(22)7-6-14-13-4-2-3-5-15(13)19(23)24-18(14)16/h2-7,22H,8-12H2,1H3/p+2
InChIKeyNWHFPTVSFCZSAL-UHFFFAOYSA-P
XLogP-0.44
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one?
The IUPAC name of 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one (CID 6309365) is 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one.
What is the SMILES notation for 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one?
The canonical SMILES for 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one is C[NH+]1CC[NH+](Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC1.
What is the InChIKey of 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one?
The InChIKey is NWHFPTVSFCZSAL-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H20N2O3/c1-20-8-10-21(11-9-20)12-16-17(22)7-6-14-13-4-2-3-5-15(13)19(23)24-18(14)16/h2-7,22H,8-12H2,1H3/p+2.
What are the key properties of 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one?
3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one has a molecular weight of 326.40 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one is sourced from PubChem (CID 6309365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).