tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium

C34H53F3N6O4S2 — CID 175485435

IUPACtert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium
SMILESCCN(C(C)c1cc(-c2cc(OCCCCCC(CCC(F)(F)F)N[S+]([O-])C(C)(C)C)c3nc(C)cn3n2)c(OC)cn1)[S+]([O-])C(C)(C)C
InChIInChI=1S/C34H53F3N6O4S2/c1-11-43(49(45)33(7,8)9)24(3)27-19-26(30(46-10)21-38-27)28-20-29(31-39-23(2)22-42(31)40-28)47-18-14-12-13-15-25(16-17-34(35,36)37)41-48(44)32(4,5)6/h19-22,24-25,41H,11-18H2,1-10H3
InChIKeyUHVKFKZXHYFFRK-UHFFFAOYSA-N
MW730.96 g/mol
LogP7.66
Rot. Bonds17

About tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium

tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium (PubChem CID 175485435) has the molecular formula C34H53F3N6O4S2 and a molecular weight of 730.96 g/mol. Its IUPAC name is tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium
PubChem CID175485435
Molecular FormulaC34H53F3N6O4S2
Molecular Weight730.96 g/mol
Exact Mass730.35
IUPAC Nametert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium
SMILESCCN(C(C)c1cc(-c2cc(OCCCCCC(CCC(F)(F)F)N[S+]([O-])C(C)(C)C)c3nc(C)cn3n2)c(OC)cn1)[S+]([O-])C(C)(C)C
InChIInChI=1S/C34H53F3N6O4S2/c1-11-43(49(45)33(7,8)9)24(3)27-19-26(30(46-10)21-38-27)28-20-29(31-39-23(2)22-42(31)40-28)47-18-14-12-13-15-25(16-17-34(35,36)37)41-48(44)32(4,5)6/h19-22,24-25,41H,11-18H2,1-10H3
InChIKeyUHVKFKZXHYFFRK-UHFFFAOYSA-N
XLogP7.66
TPSA122.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.96
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium (CID 175485435) is tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium is CCN(C(C)c1cc(-c2cc(OCCCCCC(CCC(F)(F)F)N[S+]([O-])C(C)(C)C)c3nc(C)cn3n2)c(OC)cn1)[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium?
The InChIKey is UHVKFKZXHYFFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53F3N6O4S2/c1-11-43(49(45)33(7,8)9)24(3)27-19-26(30(46-10)21-38-27)28-20-29(31-39-23(2)22-42(31)40-28)47-18-14-12-13-15-25(16-17-34(35,36)37)41-48(44)32(4,5)6/h19-22,24-25,41H,11-18H2,1-10H3.
What are the key properties of tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium?
tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium has a molecular weight of 730.96 g/mol, XLogP of 7.66, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium is sourced from PubChem (CID 175485435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).