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

C58H94FN7O10S+2 — CID 160931295

IUPACN-[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
SMILESCCCCCCC(=O)NCCOCCOCCCOCCCOCCCOCCCOCCn1cc(COCCOCCOCC[18F])nn1.CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C34H65FN4O10.C24H29N3S/c1-2-3-4-5-10-34(40)36-12-23-47-27-25-45-21-9-19-43-17-7-15-41-14-6-16-42-18-8-20-44-24-13-39-31-33(37-38-39)32-49-30-29-48-28-26-46-22-11-35;1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h31H,2-30,32H2,1H3,(H,36,40);5-8,10-14,16,18H,9,15,17H2,1-4H3/q;+2/i35-1;
InChIKeySTHNOFRRAVRXLV-KLVAUGQUSA-N
MW1099.50 g/mol
LogP8.31
Rot. Bonds45

About 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

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 (PubChem CID 160931295) has the molecular formula C58H94FN7O10S+2 and a molecular weight of 1099.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID160931295
Molecular FormulaC58H94FN7O10S+2
Molecular Weight1099.50 g/mol
Exact Mass1098.68
IUPAC NameN-[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
SMILESCCCCCCC(=O)NCCOCCOCCCOCCCOCCCOCCCOCCn1cc(COCCOCCOCC[18F])nn1.CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C34H65FN4O10.C24H29N3S/c1-2-3-4-5-10-34(40)36-12-23-47-27-25-45-21-9-19-43-17-7-15-41-14-6-16-42-18-8-20-44-24-13-39-31-33(37-38-39)32-49-30-29-48-28-26-46-22-11-35;1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h31H,2-30,32H2,1H3,(H,36,40);5-8,10-14,16,18H,9,15,17H2,1-4H3/q;+2/i35-1;
InChIKeySTHNOFRRAVRXLV-KLVAUGQUSA-N
XLogP8.31
TPSA150.00 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.50
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(=O)NCCOCCOCCCOCCCOCCCOCCCOCCn1cc(COCCOCCOCC[18F])nn1.CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 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?
The InChIKey is STHNOFRRAVRXLV-KLVAUGQUSA-N. The full InChI is InChI=1S/C34H65FN4O10.C24H29N3S/c1-2-3-4-5-10-34(40)36-12-23-47-27-25-45-21-9-19-43-17-7-15-41-14-6-16-42-18-8-20-44-24-13-39-31-33(37-38-39)32-49-30-29-48-28-26-46-22-11-35;1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h31H,2-30,32H2,1H3,(H,36,40);5-8,10-14,16,18H,9,15,17H2,1-4H3/q;+2/i35-1;.
What are the key properties of 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?
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 has a molecular weight of 1099.50 g/mol, XLogP of 8.31, 45 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160931295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).