2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride

C19H27ClN2O4 — CID 54689810

IUPAC2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCNC(=O)c1c(O)c2cccc(C)c2oc1=O.[Cl-]
InChIInChI=1S/C19H26N2O4.ClH/c1-4-10-21(11-5-2)12-9-20-18(23)15-16(22)14-8-6-7-13(3)17(14)25-19(15)24;/h6-8,22H,4-5,9-12H2,1-3H3,(H,20,23);1H
InChIKeyOFCVNHNQRVQPQW-UHFFFAOYSA-N
MW382.89 g/mol
LogP-1.75
Rot. Bonds8

About 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride

2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride (PubChem CID 54689810) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride.

Molecular Properties

Compound Name2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride
PubChem CID54689810
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCNC(=O)c1c(O)c2cccc(C)c2oc1=O.[Cl-]
InChIInChI=1S/C19H26N2O4.ClH/c1-4-10-21(11-5-2)12-9-20-18(23)15-16(22)14-8-6-7-13(3)17(14)25-19(15)24;/h6-8,22H,4-5,9-12H2,1-3H3,(H,20,23);1H
InChIKeyOFCVNHNQRVQPQW-UHFFFAOYSA-N
XLogP-1.75
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride?
The IUPAC name of 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride (CID 54689810) is 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride.
What is the SMILES notation for 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride?
The canonical SMILES for 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride is CCC[NH+](CCC)CCNC(=O)c1c(O)c2cccc(C)c2oc1=O.[Cl-].
What is the InChIKey of 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride?
The InChIKey is OFCVNHNQRVQPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.ClH/c1-4-10-21(11-5-2)12-9-20-18(23)15-16(22)14-8-6-7-13(3)17(14)25-19(15)24;/h6-8,22H,4-5,9-12H2,1-3H3,(H,20,23);1H.
What are the key properties of 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride?
2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride has a molecular weight of 382.89 g/mol, XLogP of -1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]ethyl-dipropylazanium chloride is sourced from PubChem (CID 54689810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).