2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride

C14H22ClN3O4 — CID 54751114

IUPAC2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride
SMILESO=C(NCC[NH2+]CCO)c1c(O)c2c([nH]c1=O)CCCC2.[Cl-]
InChIInChI=1S/C14H21N3O4.ClH/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21;/h15,18H,1-8H2,(H,16,20)(H2,17,19,21);1H
InChIKeyMJGJWWPZWZWBDQ-UHFFFAOYSA-N
MW331.80 g/mol
LogP-4.75
Rot. Bonds6

About 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride

2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride (PubChem CID 54751114) has the molecular formula C14H22ClN3O4 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride
PubChem CID54751114
Molecular FormulaC14H22ClN3O4
Molecular Weight331.80 g/mol
Exact Mass331.13
IUPAC Name2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride
SMILESO=C(NCC[NH2+]CCO)c1c(O)c2c([nH]c1=O)CCCC2.[Cl-]
InChIInChI=1S/C14H21N3O4.ClH/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21;/h15,18H,1-8H2,(H,16,20)(H2,17,19,21);1H
InChIKeyMJGJWWPZWZWBDQ-UHFFFAOYSA-N
XLogP-4.75
TPSA119.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 5-4.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride?
The IUPAC name of 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride (CID 54751114) is 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride.
What is the SMILES notation for 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride?
The canonical SMILES for 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride is O=C(NCC[NH2+]CCO)c1c(O)c2c([nH]c1=O)CCCC2.[Cl-].
What is the InChIKey of 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride?
The InChIKey is MJGJWWPZWZWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.ClH/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21;/h15,18H,1-8H2,(H,16,20)(H2,17,19,21);1H.
What are the key properties of 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride?
2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride has a molecular weight of 331.80 g/mol, XLogP of -4.75, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium chloride is sourced from PubChem (CID 54751114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).