4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one

C18H26N2O3+2 — CID 2028408

IUPAC4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(C[NH+]3CC[NH+](CCO)CC3)cc(=O)oc2c1
InChIInChI=1S/C18H24N2O3/c1-13-9-14(2)18-15(11-17(22)23-16(18)10-13)12-20-5-3-19(4-6-20)7-8-21/h9-11,21H,3-8,12H2,1-2H3/p+2
InChIKeyOYJOSFJSKYYMCI-UHFFFAOYSA-P
MW318.42 g/mol
LogP-1.31
Rot. Bonds4

About 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one

4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one (PubChem CID 2028408) has the molecular formula C18H26N2O3+2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one
PubChem CID2028408
Molecular FormulaC18H26N2O3+2
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(C[NH+]3CC[NH+](CCO)CC3)cc(=O)oc2c1
InChIInChI=1S/C18H24N2O3/c1-13-9-14(2)18-15(11-17(22)23-16(18)10-13)12-20-5-3-19(4-6-20)7-8-21/h9-11,21H,3-8,12H2,1-2H3/p+2
InChIKeyOYJOSFJSKYYMCI-UHFFFAOYSA-P
XLogP-1.31
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one (CID 2028408) is 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(C[NH+]3CC[NH+](CCO)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one?
The InChIKey is OYJOSFJSKYYMCI-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H24N2O3/c1-13-9-14(2)18-15(11-17(22)23-16(18)10-13)12-20-5-3-19(4-6-20)7-8-21/h9-11,21H,3-8,12H2,1-2H3/p+2.
What are the key properties of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one?
4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one has a molecular weight of 318.42 g/mol, XLogP of -1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 2028408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).