tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride

C76H102ClN7O18 — CID 44818067

IUPACtris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride
SMILESCC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.C[N+](CCOc1ccc(C(=O)O)cc1)(CCOc1ccc(C(=O)O)cc1)CCOc1ccc(C(=O)O)cc1.[Cl-]
InChIInChI=1S/C28H29NO9.3C16H24N2O3.ClH/c1-29(14-17-36-23-8-2-20(3-9-23)26(30)31,15-18-37-24-10-4-21(5-11-24)27(32)33)16-19-38-25-12-6-22(7-13-25)28(34)35;3*1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h2-13H,14-19H2,1H3,(H2-,30,31,32,33,34,35);3*4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H
InChIKeyFRWOCSCWXVZRQS-UHFFFAOYSA-N
MW1437.14 g/mol
LogP5.87
Rot. Bonds30

About tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride

tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride (PubChem CID 44818067) has the molecular formula C76H102ClN7O18 and a molecular weight of 1437.14 g/mol. Its IUPAC name is tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride.

Molecular Properties

Compound Nametris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride
PubChem CID44818067
Molecular FormulaC76H102ClN7O18
Molecular Weight1437.14 g/mol
Exact Mass1435.70
IUPAC Nametris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride
SMILESCC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.C[N+](CCOc1ccc(C(=O)O)cc1)(CCOc1ccc(C(=O)O)cc1)CCOc1ccc(C(=O)O)cc1.[Cl-]
InChIInChI=1S/C28H29NO9.3C16H24N2O3.ClH/c1-29(14-17-36-23-8-2-20(3-9-23)26(30)31,15-18-37-24-10-4-21(5-11-24)27(32)33)16-19-38-25-12-6-22(7-13-25)28(34)35;3*1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h2-13H,14-19H2,1H3,(H2-,30,31,32,33,34,35);3*4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H
InChIKeyFRWOCSCWXVZRQS-UHFFFAOYSA-N
XLogP5.87
TPSA351.36 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001437.14
LogP ≤ 55.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
5-(2-hydroxypropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70399576
5-[3-(cyclohexylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 3040189
5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 46780194
4-[3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-oxopropyl]-1,3-dihydroindol-2-one
CID 3066299
6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20531643
5-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14750950
methyl N-[1-[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]piperidin-4-yl]carbamate
CID 15677015
N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide
CID 21326315
(2-hydroxy-2-methylpropyl) N-[1-[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]piperidin-4-yl]carbamate;hydrochloride
CID 19913805
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-propan-2-yl-3,4-dihydroquinolin-2-one
CID 135213483

Frequently Asked Questions

What is the IUPAC name of tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride?
The IUPAC name of tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride (CID 44818067) is tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride.
What is the SMILES notation for tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride?
The canonical SMILES for tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride is CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.C[N+](CCOc1ccc(C(=O)O)cc1)(CCOc1ccc(C(=O)O)cc1)CCOc1ccc(C(=O)O)cc1.[Cl-].
What is the InChIKey of tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride?
The InChIKey is FRWOCSCWXVZRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO9.3C16H24N2O3.ClH/c1-29(14-17-36-23-8-2-20(3-9-23)26(30)31,15-18-37-24-10-4-21(5-11-24)27(32)33)16-19-38-25-12-6-22(7-13-25)28(34)35;3*1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h2-13H,14-19H2,1H3,(H2-,30,31,32,33,34,35);3*4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H.
What are the key properties of tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride?
tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride has a molecular weight of 1437.14 g/mol, XLogP of 5.87, 30 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride is sourced from PubChem (CID 44818067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).