bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride — IUPAC name, SMILES, InChIKey & properties

Name: bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride (PubChem CID 159513304) has the molecular formula C51H69BrClI2N9O6S13 and a molecular weight of 1690.21 g/mol. Its IUPAC name is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name	bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride
PubChem CID	159513304
Molecular Formula	C51H69BrClI2N9O6S13
Molecular Weight	1690.21 g/mol
Exact Mass	1686.87
IUPAC Name	bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride
SMILES	C#Cc1ccc(N2CC3CCC(C2)N3C2(C)COC2)nc1.CC1(N2C3CCC2CN(c2ccc(I)cn2)C3)COC1.CCOC(=O)C(C)(Br)C(=O)OCC.Cl.Ic1ccc(N2CC3CCC(C2)N3)cn1.S=S=S=S=S=S=S=S=S=S=S=S=S
InChI	InChI=1S/C17H21N3O.C15H20IN3O.C11H14IN3.C8H13BrO4.ClH.S13/c1-3-13-4-7-16(18-8-13)19-9-14-5-6-15(10-19)20(14)17(2)11-21-12-17;1-15(9-20-10-15)19-12-3-4-13(19)8-18(7-12)14-5-2-11(16)6-17-14;12-11-4-3-10(5-13-11)15-6-8-1-2-9(7-15)14-8;1-4-12-6(10)8(3,9)7(11)13-5-2;;1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4,7-8,14-15H,5-6,9-12H2,2H3;2,5-6,12-13H,3-4,7-10H2,1H3;3-5,8-9,14H,1-2,6-7H2;4-5H2,1-3H3;1H;
InChIKey	MCCHYDHQESCSBJ-UHFFFAOYSA-N
XLogP	6.92
TPSA	137.96 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	9
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.21
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride?

The IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride (CID 159513304) is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride.

What is the SMILES notation for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride?

The canonical SMILES for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride is C#Cc1ccc(N2CC3CCC(C2)N3C2(C)COC2)nc1.CC1(N2C3CCC2CN(c2ccc(I)cn2)C3)COC1.CCOC(=O)C(C)(Br)C(=O)OCC.Cl.Ic1ccc(N2CC3CCC(C2)N3)cn1.S=S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride?

The InChIKey is MCCHYDHQESCSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C15H20IN3O.C11H14IN3.C8H13BrO4.ClH.S13/c1-3-13-4-7-16(18-8-13)19-9-14-5-6-15(10-19)20(14)17(2)11-21-12-17;1-15(9-20-10-15)19-12-3-4-13(19)8-18(7-12)14-5-2-11(16)6-17-14;12-11-4-3-10(5-13-11)15-6-8-1-2-9(7-15)14-8;1-4-12-6(10)8(3,9)7(11)13-5-2;;1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4,7-8,14-15H,5-6,9-12H2,2H3;2,5-6,12-13H,3-4,7-10H2,1H3;3-5,8-9,14H,1-2,6-7H2;4-5H2,1-3H3;1H;.

What are the key properties of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride?

Where does this data come from?

All data for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;diethyl 2-bromo-2-methylpropanedioate;3-(5-ethynyl-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;3-(6-iodo-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(3-methyloxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 159513304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).