1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate

C36H42F12N4O10 — CID 173329587

IUPAC1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate
SMILESNc1cc[n+](CCCCCCCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12.O.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H34N4.4C2HF3O2.2H2O/c29-25-17-21-31(27-15-9-7-13-23(25)27)19-11-5-3-1-2-4-6-12-20-32-22-18-26(30)24-14-8-10-16-28(24)32;4*3-2(4,5)1(6)7;;/h7-10,13-18,21-22,29-30H,1-6,11-12,19-20H2;4*(H,6,7);2*1H2
InChIKeyWDHXXDDDNPHCEK-UHFFFAOYSA-N
MW918.73 g/mol
LogP3.77
Rot. Bonds11

About 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate

1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate (PubChem CID 173329587) has the molecular formula C36H42F12N4O10 and a molecular weight of 918.73 g/mol. Its IUPAC name is 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate.

Molecular Properties

Compound Name1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate
PubChem CID173329587
Molecular FormulaC36H42F12N4O10
Molecular Weight918.73 g/mol
Exact Mass918.27
IUPAC Name1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate
SMILESNc1cc[n+](CCCCCCCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12.O.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H34N4.4C2HF3O2.2H2O/c29-25-17-21-31(27-15-9-7-13-23(25)27)19-11-5-3-1-2-4-6-12-20-32-22-18-26(30)24-14-8-10-16-28(24)32;4*3-2(4,5)1(6)7;;/h7-10,13-18,21-22,29-30H,1-6,11-12,19-20H2;4*(H,6,7);2*1H2
InChIKeyWDHXXDDDNPHCEK-UHFFFAOYSA-N
XLogP3.77
TPSA277.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500918.73
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate?
The IUPAC name of 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate (CID 173329587) is 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate.
What is the SMILES notation for 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate?
The canonical SMILES for 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate is Nc1cc[n+](CCCCCCCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12.O.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate?
The InChIKey is WDHXXDDDNPHCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4.4C2HF3O2.2H2O/c29-25-17-21-31(27-15-9-7-13-23(25)27)19-11-5-3-1-2-4-6-12-20-32-22-18-26(30)24-14-8-10-16-28(24)32;4*3-2(4,5)1(6)7;;/h7-10,13-18,21-22,29-30H,1-6,11-12,19-20H2;4*(H,6,7);2*1H2.
What are the key properties of 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate?
1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate has a molecular weight of 918.73 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate is sourced from PubChem (CID 173329587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).