bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)

C67H79F9N12O9S3 — CID 46189509

IUPACbis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1ccc2c(N3CCCC3)cc(N[C@@H]3CCCC[C@H]3Nc3cc(N4CCCC4)c4ccccc4n3)nc2c1.c1ccc2c(N3CCCC3)cc(N[C@@H]3CCCC[C@H]3Nc3cc(N4CCCC4)c4ccccc4n3)nc2c1
InChIInChI=1S/2C32H38N6.3CHF3O3S/c2*1-3-13-25-23(11-1)29(37-17-7-8-18-37)21-31(33-25)35-27-15-5-6-16-28(27)36-32-22-30(38-19-9-10-20-38)24-12-2-4-14-26(24)34-32;3*2-1(3,4)8(5,6)7/h2*1-4,11-14,21-22,27-28H,5-10,15-20H2,(H,33,35)(H,34,36);3*(H,5,6,7)/t2*27-,28-;;;/m11.../s1
InChIKeyXWUNPFZLFQHDAM-PSXFFQGMSA-N
MW1463.63 g/mol
LogP14.82
Rot. Bonds12

About bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)

bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid) (PubChem CID 46189509) has the molecular formula C67H79F9N12O9S3 and a molecular weight of 1463.63 g/mol. Its IUPAC name is bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namebis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)
PubChem CID46189509
Molecular FormulaC67H79F9N12O9S3
Molecular Weight1463.63 g/mol
Exact Mass1462.51
IUPAC Namebis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1ccc2c(N3CCCC3)cc(N[C@@H]3CCCC[C@H]3Nc3cc(N4CCCC4)c4ccccc4n3)nc2c1.c1ccc2c(N3CCCC3)cc(N[C@@H]3CCCC[C@H]3Nc3cc(N4CCCC4)c4ccccc4n3)nc2c1
InChIInChI=1S/2C32H38N6.3CHF3O3S/c2*1-3-13-25-23(11-1)29(37-17-7-8-18-37)21-31(33-25)35-27-15-5-6-16-28(27)36-32-22-30(38-19-9-10-20-38)24-12-2-4-14-26(24)34-32;3*2-1(3,4)8(5,6)7/h2*1-4,11-14,21-22,27-28H,5-10,15-20H2,(H,33,35)(H,34,36);3*(H,5,6,7)/t2*27-,28-;;;/m11.../s1
InChIKeyXWUNPFZLFQHDAM-PSXFFQGMSA-N
XLogP14.82
TPSA275.75 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.63
LogP ≤ 514.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)?
The IUPAC name of bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid) (CID 46189509) is bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid).
What is the SMILES notation for bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)?
The canonical SMILES for bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid) is O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1ccc2c(N3CCCC3)cc(N[C@@H]3CCCC[C@H]3Nc3cc(N4CCCC4)c4ccccc4n3)nc2c1.c1ccc2c(N3CCCC3)cc(N[C@@H]3CCCC[C@H]3Nc3cc(N4CCCC4)c4ccccc4n3)nc2c1.
What is the InChIKey of bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)?
The InChIKey is XWUNPFZLFQHDAM-PSXFFQGMSA-N. The full InChI is InChI=1S/2C32H38N6.3CHF3O3S/c2*1-3-13-25-23(11-1)29(37-17-7-8-18-37)21-31(33-25)35-27-15-5-6-16-28(27)36-32-22-30(38-19-9-10-20-38)24-12-2-4-14-26(24)34-32;3*2-1(3,4)8(5,6)7/h2*1-4,11-14,21-22,27-28H,5-10,15-20H2,(H,33,35)(H,34,36);3*(H,5,6,7)/t2*27-,28-;;;/m11.../s1.
What are the key properties of bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid)?
bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid) has a molecular weight of 1463.63 g/mol, XLogP of 14.82, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trans-(1R,2R)-1-N,2-N-bis(4-pyrrolidin-1-ylquinolin-2-yl)cyclohexane-1,2-diamine);tris(trifluoromethanesulfonic acid) is sourced from PubChem (CID 46189509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).