trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine

C26H30N10 — CID 101219199

IUPACtrans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1cnc(CN(Cc2cnccn2)[C@H]2CCCC[C@@H]2N(Cc2cnccn2)Cc2cnccn2)cn1
InChIInChI=1S/C26H30N10/c1-2-4-26(36(19-23-15-29-7-11-33-23)20-24-16-30-8-12-34-24)25(3-1)35(17-21-13-27-5-9-31-21)18-22-14-28-6-10-32-22/h5-16,25-26H,1-4,17-20H2/t25-,26-/m0/s1
InChIKeyALIGRSYEBQOFBR-UIOOFZCWSA-N
MW482.60 g/mol
LogP2.86
Rot. Bonds10

About trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine

trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 101219199) has the molecular formula C26H30N10 and a molecular weight of 482.60 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID101219199
Molecular FormulaC26H30N10
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Nametrans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1cnc(CN(Cc2cnccn2)[C@H]2CCCC[C@@H]2N(Cc2cnccn2)Cc2cnccn2)cn1
InChIInChI=1S/C26H30N10/c1-2-4-26(36(19-23-15-29-7-11-33-23)20-24-16-30-8-12-34-24)25(3-1)35(17-21-13-27-5-9-31-21)18-22-14-28-6-10-32-22/h5-16,25-26H,1-4,17-20H2/t25-,26-/m0/s1
InChIKeyALIGRSYEBQOFBR-UIOOFZCWSA-N
XLogP2.86
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine (CID 101219199) is trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine is c1cnc(CN(Cc2cnccn2)[C@H]2CCCC[C@@H]2N(Cc2cnccn2)Cc2cnccn2)cn1.
What is the InChIKey of trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is ALIGRSYEBQOFBR-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H30N10/c1-2-4-26(36(19-23-15-29-7-11-33-23)20-24-16-30-8-12-34-24)25(3-1)35(17-21-13-27-5-9-31-21)18-22-14-28-6-10-32-22/h5-16,25-26H,1-4,17-20H2/t25-,26-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 482.60 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 101219199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).