N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid

C34H44Cl2F3N7O6S — CID 11686482

IUPACN'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(/C(N)=N/CCCCCCN)CC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43Cl2N7O4S.C2HF3O2/c1-22-11-12-23-9-8-10-26(29(23)38-22)45-21-24-25(33)13-14-27(28(24)34)46(43,44)39-32(2,3)30(42)40-17-19-41(20-18-40)31(36)37-16-7-5-4-6-15-35;3-2(4,5)1(6)7/h8-14,39H,4-7,15-21,35H2,1-3H3,(H2,36,37);(H,6,7)
InChIKeyHOKQZSNBOYEKMW-UHFFFAOYSA-N
MW806.74 g/mol
LogP5.10
Rot. Bonds13

About N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid

N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 11686482) has the molecular formula C34H44Cl2F3N7O6S and a molecular weight of 806.74 g/mol. Its IUPAC name is N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID11686482
Molecular FormulaC34H44Cl2F3N7O6S
Molecular Weight806.74 g/mol
Exact Mass805.24
IUPAC NameN'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(/C(N)=N/CCCCCCN)CC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43Cl2N7O4S.C2HF3O2/c1-22-11-12-23-9-8-10-26(29(23)38-22)45-21-24-25(33)13-14-27(28(24)34)46(43,44)39-32(2,3)30(42)40-17-19-41(20-18-40)31(36)37-16-7-5-4-6-15-35;3-2(4,5)1(6)7/h8-14,39H,4-7,15-21,35H2,1-3H3,(H2,36,37);(H,6,7)
InChIKeyHOKQZSNBOYEKMW-UHFFFAOYSA-N
XLogP5.10
TPSA193.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.74
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 11686482) is N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(/C(N)=N/CCCCCCN)CC4)c3Cl)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is HOKQZSNBOYEKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N7O4S.C2HF3O2/c1-22-11-12-23-9-8-10-26(29(23)38-22)45-21-24-25(33)13-14-27(28(24)34)46(43,44)39-32(2,3)30(42)40-17-19-41(20-18-40)31(36)37-16-7-5-4-6-15-35;3-2(4,5)1(6)7/h8-14,39H,4-7,15-21,35H2,1-3H3,(H2,36,37);(H,6,7).
What are the key properties of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 806.74 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11686482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).