6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one

C18H25ClN2O3+2 — CID 7499532

IUPAC6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C[NH+]3CC[NH+](C)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C18H23ClN2O3/c1-3-4-12-9-16(22)24-18-13(12)10-15(19)17(23)14(18)11-21-7-5-20(2)6-8-21/h9-10,23H,3-8,11H2,1-2H3/p+2
InChIKeySFHKWMHJVSCOSC-UHFFFAOYSA-P
MW352.86 g/mol
LogP0.02
Rot. Bonds4

About 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one

6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one (PubChem CID 7499532) has the molecular formula C18H25ClN2O3+2 and a molecular weight of 352.86 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
PubChem CID7499532
Molecular FormulaC18H25ClN2O3+2
Molecular Weight352.86 g/mol
Exact Mass352.15
IUPAC Name6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C[NH+]3CC[NH+](C)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C18H23ClN2O3/c1-3-4-12-9-16(22)24-18-13(12)10-15(19)17(23)14(18)11-21-7-5-20(2)6-8-21/h9-10,23H,3-8,11H2,1-2H3/p+2
InChIKeySFHKWMHJVSCOSC-UHFFFAOYSA-P
XLogP0.02
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 50.02
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'}

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Related Compounds

6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
CID 7488626
6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7481594
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 7692442
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 6929361
4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one
CID 71755013
6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481502
6-ethyl-7-hydroxy-2-methyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 4747674
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
CID 6309365
6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 4554965

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one (CID 7499532) is 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one is CCCc1cc(=O)oc2c(C[NH+]3CC[NH+](C)CC3)c(O)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one?
The InChIKey is SFHKWMHJVSCOSC-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23ClN2O3/c1-3-4-12-9-16(22)24-18-13(12)10-15(19)17(23)14(18)11-21-7-5-20(2)6-8-21/h9-10,23H,3-8,11H2,1-2H3/p+2.
What are the key properties of 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one?
6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one has a molecular weight of 352.86 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one is sourced from PubChem (CID 7499532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).