[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium

C31H35F6N4O2S+ — CID 87868534

IUPAC[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium
SMILESCCOC(=O)NC(=S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1[N+](C)(CC)C1CCCC1
InChIInChI=1S/C31H34F6N4O2S/c1-4-41(3,25-11-7-8-12-25)27-22(16-21-10-6-9-13-26(21)38-27)19-40(28(44)39-29(42)43-5-2)18-20-14-23(30(32,33)34)17-24(15-20)31(35,36)37/h6,9-10,13-17,25H,4-5,7-8,11-12,18-19H2,1-3H3/p+1
InChIKeyZHRZSFCEZASNHK-UHFFFAOYSA-O
MW641.70 g/mol
LogP8.21
Rot. Bonds8

About [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium

[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium (PubChem CID 87868534) has the molecular formula C31H35F6N4O2S+ and a molecular weight of 641.70 g/mol. Its IUPAC name is [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium.

Molecular Properties

Compound Name[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium
PubChem CID87868534
Molecular FormulaC31H35F6N4O2S+
Molecular Weight641.70 g/mol
Exact Mass641.24
IUPAC Name[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium
SMILESCCOC(=O)NC(=S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1[N+](C)(CC)C1CCCC1
InChIInChI=1S/C31H34F6N4O2S/c1-4-41(3,25-11-7-8-12-25)27-22(16-21-10-6-9-13-26(21)38-27)19-40(28(44)39-29(42)43-5-2)18-20-14-23(30(32,33)34)17-24(15-20)31(35,36)37/h6,9-10,13-17,25H,4-5,7-8,11-12,18-19H2,1-3H3/p+1
InChIKeyZHRZSFCEZASNHK-UHFFFAOYSA-O
XLogP8.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium?
The IUPAC name of [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium (CID 87868534) is [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium.
What is the SMILES notation for [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium?
The canonical SMILES for [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium is CCOC(=O)NC(=S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1[N+](C)(CC)C1CCCC1.
What is the InChIKey of [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium?
The InChIKey is ZHRZSFCEZASNHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F6N4O2S/c1-4-41(3,25-11-7-8-12-25)27-22(16-21-10-6-9-13-26(21)38-27)19-40(28(44)39-29(42)43-5-2)18-20-14-23(30(32,33)34)17-24(15-20)31(35,36)37/h6,9-10,13-17,25H,4-5,7-8,11-12,18-19H2,1-3H3/p+1.
What are the key properties of [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium?
[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium has a molecular weight of 641.70 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]methyl]quinolin-2-yl]-cyclopentyl-ethyl-methylazanium is sourced from PubChem (CID 87868534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).