1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)

C39H48F15N10O15P3S5 — CID 162786665

IUPAC1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)
SMILESCNc1cc[n+](P([n+]2ccc(N(C)C)cc2)P([n+]2ccc(N(C)C)cc2)P([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H47N10P3.5CHF3O3S/c1-35-30-10-20-40(21-11-30)45(41-22-12-31(13-23-41)36(2)3)47(44-28-18-34(19-29-44)39(8)9)46(42-24-14-32(15-25-42)37(4)5)43-26-16-33(17-27-43)38(6)7;5*2-1(3,4)8(5,6)7/h10-29H,1-9H3;5*(H,5,6,7)/q+4;;;;;/p-4
InChIKeyFCARRZPZDRSQAV-UHFFFAOYSA-J
MW1435.09 g/mol
LogP4.58
Rot. Bonds12

About 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)

1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate) (PubChem CID 162786665) has the molecular formula C39H48F15N10O15P3S5 and a molecular weight of 1435.09 g/mol. Its IUPAC name is 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)
PubChem CID162786665
Molecular FormulaC39H48F15N10O15P3S5
Molecular Weight1435.09 g/mol
Exact Mass1434.09
IUPAC Name1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)
SMILESCNc1cc[n+](P([n+]2ccc(N(C)C)cc2)P([n+]2ccc(N(C)C)cc2)P([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H47N10P3.5CHF3O3S/c1-35-30-10-20-40(21-11-30)45(41-22-12-31(13-23-41)36(2)3)47(44-28-18-34(19-29-44)39(8)9)46(42-24-14-32(15-25-42)37(4)5)43-26-16-33(17-27-43)38(6)7;5*2-1(3,4)8(5,6)7/h10-29H,1-9H3;5*(H,5,6,7)/q+4;;;;;/p-4
InChIKeyFCARRZPZDRSQAV-UHFFFAOYSA-J
XLogP4.58
TPSA330.39 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001435.09
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
CID 139046317
Calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)
CID 139058881
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);gold(3+);tris(trifluoromethanesulfonate)
CID 139123491
tetrakis(N,N-dimethylpyridin-4-amine);bis(gold(3+));tetrakis(pyridine);hexakis(trifluoromethanesulfonate)
CID 139123492
tetrakis(N,N-dimethylpyridin-4-amine);gold;gold(3+);tetrakis(pyridine-4-carbonitrile);pentakis(trifluoromethanesulfonate)
CID 139123493
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);bis(gold(3+));oxygen(2-);bis(pyridine);tetrakis(trifluoromethanesulfonate)
CID 139123494
Tetrakis(oxygen(2-));tridecakis(pyridine);thallium(3+);tris(trifluoromethanesulfonate);bis(uranium(4+))
CID 139149368
Bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)
CID 139167574
tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)
CID 139187537
Disilver;tetrakis(pyridin-4-amine);bis(trifluoromethanesulfonate)
CID 139206127
Tetrakis(4-dimethylaminopyridin-1-ium-1-yl)diphosphoxane tetrakis(trifluoromethanesulfonate)
CID 162786645

Frequently Asked Questions

What is the IUPAC name of 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)?
The IUPAC name of 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate) (CID 162786665) is 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate) is CNc1cc[n+](P([n+]2ccc(N(C)C)cc2)P([n+]2ccc(N(C)C)cc2)P([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)?
The InChIKey is FCARRZPZDRSQAV-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H47N10P3.5CHF3O3S/c1-35-30-10-20-40(21-11-30)45(41-22-12-31(13-23-41)36(2)3)47(44-28-18-34(19-29-44)39(8)9)46(42-24-14-32(15-25-42)37(4)5)43-26-16-33(17-27-43)38(6)7;5*2-1(3,4)8(5,6)7/h10-29H,1-9H3;5*(H,5,6,7)/q+4;;;;;/p-4.
What are the key properties of 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate)?
1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate) has a molecular weight of 1435.09 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N-methylpyridin-1-ium-4-amine;pentakis(trifluoromethanesulfonate) is sourced from PubChem (CID 162786665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).