3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C51H79N4O15S+ — CID 134530822

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN1/C(=C/c2cc[n+](CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccccc23)Sc2cc(N)ccc21
InChIInChI=1S/C51H78N4O15S/c1-54-47-11-10-44(52)42-48(47)71-50(54)41-43-12-16-55(46-8-5-4-7-45(43)46)15-6-2-3-9-49(56)53-14-18-60-20-22-62-24-26-64-28-30-66-32-34-68-36-38-70-40-39-69-37-35-67-33-31-65-29-27-63-25-23-61-21-19-59-17-13-51(57)58/h4-5,7-8,10-12,16,41-42H,2-3,6,9,13-15,17-40,52H2,1H3,(H-,53,56,57,58)/p+1
InChIKeyMVPFPZBASZJXKP-UHFFFAOYSA-O
MW1020.27 g/mol
LogP4.60
Rot. Bonds46

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 134530822) has the molecular formula C51H79N4O15S+ and a molecular weight of 1020.27 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID134530822
Molecular FormulaC51H79N4O15S+
Molecular Weight1020.27 g/mol
Exact Mass1019.53
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN1/C(=C/c2cc[n+](CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccccc23)Sc2cc(N)ccc21
InChIInChI=1S/C51H78N4O15S/c1-54-47-11-10-44(52)42-48(47)71-50(54)41-43-12-16-55(46-8-5-4-7-45(43)46)15-6-2-3-9-49(56)53-14-18-60-20-22-62-24-26-64-28-30-66-32-34-68-36-38-70-40-39-69-37-35-67-33-31-65-29-27-63-25-23-61-21-19-59-17-13-51(57)58/h4-5,7-8,10-12,16,41-42H,2-3,6,9,13-15,17-40,52H2,1H3,(H-,53,56,57,58)/p+1
InChIKeyMVPFPZBASZJXKP-UHFFFAOYSA-O
XLogP4.60
TPSA210.30 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.27
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
(2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid
CID 101343305
N-[2-[2-[3-[3-[3-[3-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]ethyl]heptanamide;trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 160931295
N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride
CID 155560771
tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide
CID 158324669
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide
CID 155536755
(2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid
CID 59832377
3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
CID 6440332
(2Z)-3-methyl-2-[[1-[3-[4-[1-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 177455757
3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 91051744
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 10283003
[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
CID 91258830

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 134530822) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CN1/C(=C/c2cc[n+](CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccccc23)Sc2cc(N)ccc21.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is MVPFPZBASZJXKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H78N4O15S/c1-54-47-11-10-44(52)42-48(47)71-50(54)41-43-12-16-55(46-8-5-4-7-45(43)46)15-6-2-3-9-49(56)53-14-18-60-20-22-62-24-26-64-28-30-66-32-34-68-36-38-70-40-39-69-37-35-67-33-31-65-29-27-63-25-23-61-21-19-59-17-13-51(57)58/h4-5,7-8,10-12,16,41-42H,2-3,6,9,13-15,17-40,52H2,1H3,(H-,53,56,57,58)/p+1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1020.27 g/mol, XLogP of 4.60, 46 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 134530822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).