6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate

C18H22NO4- — CID 54687383

IUPAC6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate
SMILESCCCCOc1ccc2c(CCCC)nc(C(=O)O)c([O-])c2c1
InChIInChI=1S/C18H23NO4/c1-3-5-7-15-13-9-8-12(23-10-6-4-2)11-14(13)17(20)16(19-15)18(21)22/h8-9,11,20H,3-7,10H2,1-2H3,(H,21,22)/p-1
InChIKeyHWJDYTBNUPDKDE-UHFFFAOYSA-M
MW316.38 g/mol
LogP3.53
Rot. Bonds8

About 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate

6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate (PubChem CID 54687383) has the molecular formula C18H22NO4- and a molecular weight of 316.38 g/mol. Its IUPAC name is 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate.

Molecular Properties

Compound Name6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate
PubChem CID54687383
Molecular FormulaC18H22NO4-
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate
SMILESCCCCOc1ccc2c(CCCC)nc(C(=O)O)c([O-])c2c1
InChIInChI=1S/C18H23NO4/c1-3-5-7-15-13-9-8-12(23-10-6-4-2)11-14(13)17(20)16(19-15)18(21)22/h8-9,11,20H,3-7,10H2,1-2H3,(H,21,22)/p-1
InChIKeyHWJDYTBNUPDKDE-UHFFFAOYSA-M
XLogP3.53
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6,9,10-tetrabutoxyphenanthrene
CID 58825721
2-(7-butoxynaphthalen-1-yl)acetic acid
CID 19085996
tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate
CID 169019328
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
6-butoxy-3-hydroxypyridine-2-carboxylic acid
CID 19960286
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
2-(7-pentoxynaphthalen-1-yl)acetic acid
CID 19086042
1-chloro-6-octoxynaphthalene-2-carboxylic acid
CID 57123224
5-butoxypyridine-3-carboxylic acid
CID 63851154
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
CID 20559604

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate?
The IUPAC name of 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate (CID 54687383) is 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate.
What is the SMILES notation for 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate?
The canonical SMILES for 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate is CCCCOc1ccc2c(CCCC)nc(C(=O)O)c([O-])c2c1.
What is the InChIKey of 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate?
The InChIKey is HWJDYTBNUPDKDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23NO4/c1-3-5-7-15-13-9-8-12(23-10-6-4-2)11-14(13)17(20)16(19-15)18(21)22/h8-9,11,20H,3-7,10H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate?
6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate has a molecular weight of 316.38 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate is sourced from PubChem (CID 54687383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).