tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium — IUPAC name, SMILES, InChIKey & properties

Name: tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium

tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium (PubChem CID 159941680) has the molecular formula C123H150F18N6O28S9 and a molecular weight of 2791.13 g/mol. Its IUPAC name is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name	tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium
PubChem CID	159941680
Molecular Formula	C123H150F18N6O28S9
Molecular Weight	2791.13 g/mol
Exact Mass	2788.77
IUPAC Name	tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium
SMILES	CCOC(=O)CN(CC(=O)OCC)C(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.COCC(C)N(CC(=O)OC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChI	InChI=1S/C30H36NO4S.C29H34NO5S.C28H32NO4S.3C12H17F6NO5S2/c1-4-34-29(32)22-31(23-30(33)35-5-2)24(3)16-17-25-18-20-28(21-19-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-23(22-33-2)30(20-28(31)34-3)21-29(32)35-19-18-24-14-16-27(17-15-24)36(25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-22(2)29(20-27(30)32-3)21-28(31)33-19-18-23-14-16-26(17-15-23)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;313-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h6-15,18-21,24H,4-5,16-17,22-23H2,1-3H3;4-17,23H,18-22H2,1-3H3;4-17,22H,18-21H2,1-3H3;38-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKey	OAYPHFMANSNQFI-UHFFFAOYSA-K
XLogP	21.24
TPSA	460.49 Å²
H-Bond Donors
H-Bond Acceptors	31
Rotatable Bonds	52
Heavy Atoms	184
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2791.13
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

The IUPAC name of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium (CID 159941680) is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium.

What is the SMILES notation for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

The canonical SMILES for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium is CCOC(=O)CN(CC(=O)OCC)C(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.COCC(C)N(CC(=O)OC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

The InChIKey is OAYPHFMANSNQFI-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H36NO4S.C29H34NO5S.C28H32NO4S.3C12H17F6NO5S2/c1-4-34-29(32)22-31(23-30(33)35-5-2)24(3)16-17-25-18-20-28(21-19-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-23(22-33-2)30(20-28(31)34-3)21-29(32)35-19-18-24-14-16-27(17-15-24)36(25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-22(2)29(20-27(30)32-3)21-28(31)33-19-18-23-14-16-26(17-15-23)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;3*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h6-15,18-21,24H,4-5,16-17,22-23H2,1-3H3;4-17,23H,18-22H2,1-3H3;4-17,22H,18-21H2,1-3H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3.

What are the key properties of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium?

Where does this data come from?

All data for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159941680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).