trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine

C24H26N2S4 — CID 11540064

IUPACtrans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
SMILESc1csc(-c2ccc(CN[C@@H]3CCCC[C@H]3NCc3ccc(-c4cccs4)s3)s2)c1
InChIInChI=1S/C24H26N2S4/c1-2-6-20(26-16-18-10-12-24(30-18)22-8-4-14-28-22)19(5-1)25-15-17-9-11-23(29-17)21-7-3-13-27-21/h3-4,7-14,19-20,25-26H,1-2,5-6,15-16H2/t19-,20-/m1/s1
InChIKeyXLVFRCQBTMLINR-WOJBJXKFSA-N
MW470.75 g/mol
LogP7.46
Rot. Bonds8

About trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine (PubChem CID 11540064) has the molecular formula C24H26N2S4 and a molecular weight of 470.75 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
PubChem CID11540064
Molecular FormulaC24H26N2S4
Molecular Weight470.75 g/mol
Exact Mass470.10
IUPAC Nametrans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
SMILESc1csc(-c2ccc(CN[C@@H]3CCCC[C@H]3NCc3ccc(-c4cccs4)s3)s2)c1
InChIInChI=1S/C24H26N2S4/c1-2-6-20(26-16-18-10-12-24(30-18)22-8-4-14-28-22)19(5-1)25-15-17-9-11-23(29-17)21-7-3-13-27-21/h3-4,7-14,19-20,25-26H,1-2,5-6,15-16H2/t19-,20-/m1/s1
InChIKeyXLVFRCQBTMLINR-WOJBJXKFSA-N
XLogP7.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine (CID 11540064) is trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine is c1csc(-c2ccc(CN[C@@H]3CCCC[C@H]3NCc3ccc(-c4cccs4)s3)s2)c1.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The InChIKey is XLVFRCQBTMLINR-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H26N2S4/c1-2-6-20(26-16-18-10-12-24(30-18)22-8-4-14-28-22)19(5-1)25-15-17-9-11-23(29-17)21-7-3-13-27-21/h3-4,7-14,19-20,25-26H,1-2,5-6,15-16H2/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine has a molecular weight of 470.75 g/mol, XLogP of 7.46, 8 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[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 11540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).