trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine

C24H42N2S4Si2 — CID 139239301

IUPACtrans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
SMILESCSc1cc([Si](C)(C)C)sc1CN[C@@H]1CCCC[C@H]1NCc1sc([Si](C)(C)C)cc1SC
InChIInChI=1S/C24H42N2S4Si2/c1-27-19-13-23(31(3,4)5)29-21(19)15-25-17-11-9-10-12-18(17)26-16-22-20(28-2)14-24(30-22)32(6,7)8/h13-14,17-18,25-26H,9-12,15-16H2,1-8H3/t17-,18-/m1/s1
InChIKeyIPXRBRGDKJQREE-QZTJIDSGSA-N
MW543.05 g/mol
LogP6.53
Rot. Bonds10

About trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine (PubChem CID 139239301) has the molecular formula C24H42N2S4Si2 and a molecular weight of 543.05 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
PubChem CID139239301
Molecular FormulaC24H42N2S4Si2
Molecular Weight543.05 g/mol
Exact Mass542.18
IUPAC Nametrans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
SMILESCSc1cc([Si](C)(C)C)sc1CN[C@@H]1CCCC[C@H]1NCc1sc([Si](C)(C)C)cc1SC
InChIInChI=1S/C24H42N2S4Si2/c1-27-19-13-23(31(3,4)5)29-21(19)15-25-17-11-9-10-12-18(17)26-16-22-20(28-2)14-24(30-22)32(6,7)8/h13-14,17-18,25-26H,9-12,15-16H2,1-8H3/t17-,18-/m1/s1
InChIKeyIPXRBRGDKJQREE-QZTJIDSGSA-N
XLogP6.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine (CID 139239301) is trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine is CSc1cc([Si](C)(C)C)sc1CN[C@@H]1CCCC[C@H]1NCc1sc([Si](C)(C)C)cc1SC.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The InChIKey is IPXRBRGDKJQREE-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H42N2S4Si2/c1-27-19-13-23(31(3,4)5)29-21(19)15-25-17-11-9-10-12-18(17)26-16-22-20(28-2)14-24(30-22)32(6,7)8/h13-14,17-18,25-26H,9-12,15-16H2,1-8H3/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine has a molecular weight of 543.05 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 139239301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).