sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide

C103H99Br2N6NaO11 — CID 161095238

IUPACsodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
SMILESCCOC(=O)c1cnc2c(Br)c(CCc3ccccc3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(CCc3ccccc3)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCc3ccccc3)ccc2c1.NCc1ccccc1.O=C(O)c1cnc2c(C3CC3)c(CCc3ccccc3)ccc2c1.[Na+].[OH-]
InChIInChI=1S/C23H23NO2.C21H19NO2.C20H18BrNO2.C20H19NO2.C12H10BrNO2.C7H9N.Na.H2O/c1-2-26-23(25)20-14-19-13-12-17(9-8-16-6-4-3-5-7-16)21(18-10-11-18)22(19)24-15-20;23-21(24)18-12-17-11-10-15(7-6-14-4-2-1-3-5-14)19(16-8-9-16)20(17)22-13-18;1-2-24-20(23)17-12-16-11-10-15(18(21)19(16)22-13-17)9-8-14-6-4-3-5-7-14;1-2-23-20(22)18-13-17-11-10-16(12-19(17)21-14-18)9-8-15-6-4-3-5-7-15;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;8-6-7-4-2-1-3-5-7;;/h3-7,12-15,18H,2,8-11H2,1H3;1-5,10-13,16H,6-9H2,(H,23,24);3-7,10-13H,2,8-9H2,1H3;3-7,10-14H,2,8-9H2,1H3;3-7H,2H2,1H3;1-5H,6,8H2;;1H2/q;;;;;;+1;/p-1
InChIKeyUHSALOZNUQLIKL-UHFFFAOYSA-M
MW1779.75 g/mol
LogP19.97
Rot. Bonds24

About sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide

sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide (PubChem CID 161095238) has the molecular formula C103H99Br2N6NaO11 and a molecular weight of 1779.75 g/mol. Its IUPAC name is sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide.

Molecular Properties

Compound Namesodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
PubChem CID161095238
Molecular FormulaC103H99Br2N6NaO11
Molecular Weight1779.75 g/mol
Exact Mass1776.56
IUPAC Namesodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
SMILESCCOC(=O)c1cnc2c(Br)c(CCc3ccccc3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(CCc3ccccc3)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCc3ccccc3)ccc2c1.NCc1ccccc1.O=C(O)c1cnc2c(C3CC3)c(CCc3ccccc3)ccc2c1.[Na+].[OH-]
InChIInChI=1S/C23H23NO2.C21H19NO2.C20H18BrNO2.C20H19NO2.C12H10BrNO2.C7H9N.Na.H2O/c1-2-26-23(25)20-14-19-13-12-17(9-8-16-6-4-3-5-7-16)21(18-10-11-18)22(19)24-15-20;23-21(24)18-12-17-11-10-15(7-6-14-4-2-1-3-5-14)19(16-8-9-16)20(17)22-13-18;1-2-24-20(23)17-12-16-11-10-15(18(21)19(16)22-13-17)9-8-14-6-4-3-5-7-14;1-2-23-20(22)18-13-17-11-10-16(12-19(17)21-14-18)9-8-15-6-4-3-5-7-15;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;8-6-7-4-2-1-3-5-7;;/h3-7,12-15,18H,2,8-11H2,1H3;1-5,10-13,16H,6-9H2,(H,23,24);3-7,10-13H,2,8-9H2,1H3;3-7,10-14H,2,8-9H2,1H3;3-7H,2H2,1H3;1-5H,6,8H2;;1H2/q;;;;;;+1;/p-1
InChIKeyUHSALOZNUQLIKL-UHFFFAOYSA-M
XLogP19.97
TPSA262.97 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001779.75
LogP ≤ 519.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide with MolForge

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Related Compounds

sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;methane;phenylmethanamine;hydroxide
CID 159525850
Benzo[j]phenanthridine-7,12-dione;2-bromonaphthalene;3-bromoquinoline;dimethyl benzene-1,2-dicarboxylate;7,12-dinaphthalen-2-ylbenzo[j]phenanthridine;7,12-dinaphthalen-2-ylbenzo[j]phenanthridine-7,12-diol;methane;methyl 2-(quinoline-3-carbonyl)benzoate;molecular hydrogen;oxolane;hydroiodide
CID 159890502
CID 160100055
CID 160100055
Sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;methane;phenylmethanamine;hydroxide
CID 160167684
sodium;2-(2-amino-5-phenylphenyl)-1-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]ethanone;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
CID 160238524
CID 160330596
CID 160330596
sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
CID 160550763
CID 160780494
CID 160780494
CID 160959612
CID 160959612
Ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate
CID 161272971
2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate
CID 161576462
sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;methane;phenylmethanamine;hydroxide
CID 162158207

Frequently Asked Questions

What is the IUPAC name of sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide?
The IUPAC name of sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide (CID 161095238) is sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide.
What is the SMILES notation for sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide?
The canonical SMILES for sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide is CCOC(=O)c1cnc2c(Br)c(CCc3ccccc3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(CCc3ccccc3)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCc3ccccc3)ccc2c1.NCc1ccccc1.O=C(O)c1cnc2c(C3CC3)c(CCc3ccccc3)ccc2c1.[Na+].[OH-].
What is the InChIKey of sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide?
The InChIKey is UHSALOZNUQLIKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23NO2.C21H19NO2.C20H18BrNO2.C20H19NO2.C12H10BrNO2.C7H9N.Na.H2O/c1-2-26-23(25)20-14-19-13-12-17(9-8-16-6-4-3-5-7-16)21(18-10-11-18)22(19)24-15-20;23-21(24)18-12-17-11-10-15(7-6-14-4-2-1-3-5-14)19(16-8-9-16)20(17)22-13-18;1-2-24-20(23)17-12-16-11-10-15(18(21)19(16)22-13-17)9-8-14-6-4-3-5-7-14;1-2-23-20(22)18-13-17-11-10-16(12-19(17)21-14-18)9-8-15-6-4-3-5-7-15;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;8-6-7-4-2-1-3-5-7;;/h3-7,12-15,18H,2,8-11H2,1H3;1-5,10-13,16H,6-9H2,(H,23,24);3-7,10-13H,2,8-9H2,1H3;3-7,10-14H,2,8-9H2,1H3;3-7H,2H2,1H3;1-5H,6,8H2;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide?
sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide has a molecular weight of 1779.75 g/mol, XLogP of 19.97, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide is sourced from PubChem (CID 161095238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).