bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate

C16H34Cu2N4O6S2 — CID 6397311

IUPACbis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate
SMILESO.O.O=S(O)CCNCC1C=CC=C[N-]1.O=S(O)CCNCC1CCCC[N-]1.[Cu+].[Cu+]
InChIInChI=1S/C8H17N2O2S.C8H13N2O2S.2Cu.2H2O/c2*11-13(12)6-5-9-7-8-3-1-2-4-10-8;;;;/h8-9H,1-7H2,(H,11,12);1-4,8-9H,5-7H2,(H,11,12);;;2*1H2/q2*-1;2*+1;;
InChIKeyLDFMVCYTXUSZAZ-UHFFFAOYSA-N
MW569.70 g/mol
LogP-0.31
Rot. Bonds10

About bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate

bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate (PubChem CID 6397311) has the molecular formula C16H34Cu2N4O6S2 and a molecular weight of 569.70 g/mol. Its IUPAC name is bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate.

Molecular Properties

Compound Namebis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate
PubChem CID6397311
Molecular FormulaC16H34Cu2N4O6S2
Molecular Weight569.70 g/mol
Exact Mass568.05
IUPAC Namebis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate
SMILESO.O.O=S(O)CCNCC1C=CC=C[N-]1.O=S(O)CCNCC1CCCC[N-]1.[Cu+].[Cu+]
InChIInChI=1S/C8H17N2O2S.C8H13N2O2S.2Cu.2H2O/c2*11-13(12)6-5-9-7-8-3-1-2-4-10-8;;;;/h8-9H,1-7H2,(H,11,12);1-4,8-9H,5-7H2,(H,11,12);;;2*1H2/q2*-1;2*+1;;
InChIKeyLDFMVCYTXUSZAZ-UHFFFAOYSA-N
XLogP-0.31
TPSA189.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid
CID 6397312
2-(cyclobutylamino)ethanesulfinic acid
CID 59286119
N-(cyclopentylmethyl)-2-ethylsulfinylethanamine
CID 115907341
N-(cyclopropylmethyl)-2-methylsulfinylethanamine
CID 115632660
2-(azepan-3-ylamino)ethanesulfinic acid
CID 84674623
N-(cycloheptylmethyl)-3-methylsulfinylpropan-1-amine
CID 115685658
3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58691837
2-cyclobutylethanesulfinic acid
CID 57445488
2-(sulfinoamino)ethoxycarbonylcyclopentane
CID 146769599
N'-[2-(cyclopentylmethylamino)ethyl]ethane-1,2-diamine
CID 59819099
2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-6-ylmethyl)cyclohexane-1,2-diamine
CID 6395121
N'-(cyclohexylmethyl)-N-propylethane-1,2-diamine
CID 62559758

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate?
The IUPAC name of bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate (CID 6397311) is bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate.
What is the SMILES notation for bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate?
The canonical SMILES for bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate is O.O.O=S(O)CCNCC1C=CC=C[N-]1.O=S(O)CCNCC1CCCC[N-]1.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate?
The InChIKey is LDFMVCYTXUSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O2S.C8H13N2O2S.2Cu.2H2O/c2*11-13(12)6-5-9-7-8-3-1-2-4-10-8;;;;/h8-9H,1-7H2,(H,11,12);1-4,8-9H,5-7H2,(H,11,12);;;2*1H2/q2*-1;2*+1;;.
What are the key properties of bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate?
bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate has a molecular weight of 569.70 g/mol, XLogP of -0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));2-(piperidin-1-id-2-ylmethylamino)ethanesulfinic acid;2-(2H-pyridin-1-id-2-ylmethylamino)ethanesulfinic acid;dihydrate is sourced from PubChem (CID 6397311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).