trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine

C22H28N4 — CID 100939025

IUPACtrans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine
SMILESC/N=c1\cccccc1N[C@@H]1CCCC[C@H]1Nc1ccccc/c1=N\C
InChIInChI=1S/C22H28N4/c1-23-17-11-5-3-7-13-19(17)25-21-15-9-10-16-22(21)26-20-14-8-4-6-12-18(20)24-2/h3-8,11-14,21-22H,9-10,15-16H2,1-2H3,(H,23,25)(H,24,26)/t21-,22-/m1/s1
InChIKeyBGIIROCYIYZFNM-FGZHOGPDSA-N
MW348.49 g/mol
LogP3.58
Rot. Bonds4

About trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine (PubChem CID 100939025) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine
PubChem CID100939025
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Nametrans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine
SMILESC/N=c1\cccccc1N[C@@H]1CCCC[C@H]1Nc1ccccc/c1=N\C
InChIInChI=1S/C22H28N4/c1-23-17-11-5-3-7-13-19(17)25-21-15-9-10-16-22(21)26-20-14-8-4-6-12-18(20)24-2/h3-8,11-14,21-22H,9-10,15-16H2,1-2H3,(H,23,25)(H,24,26)/t21-,22-/m1/s1
InChIKeyBGIIROCYIYZFNM-FGZHOGPDSA-N
XLogP3.58
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine (CID 100939025) is trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine is C/N=c1\cccccc1N[C@@H]1CCCC[C@H]1Nc1ccccc/c1=N\C.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine?
The InChIKey is BGIIROCYIYZFNM-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28N4/c1-23-17-11-5-3-7-13-19(17)25-21-15-9-10-16-22(21)26-20-14-8-4-6-12-18(20)24-2/h3-8,11-14,21-22H,9-10,15-16H2,1-2H3,(H,23,25)(H,24,26)/t21-,22-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine has a molecular weight of 348.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N,2-N-bis(7-methyliminocyclohepta-1,3,5-trien-1-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 100939025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).