N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine

C26H36N4 — CID 101236708

IUPACN-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine
SMILESCC(C)Nc1ccccc/c1=N\[C@@H]1CCCC[C@H]1/N=c1\cccccc1NC(C)C
InChIInChI=1S/C26H36N4/c1-19(2)27-21-13-7-5-9-15-23(21)29-25-17-11-12-18-26(25)30-24-16-10-6-8-14-22(24)28-20(3)4/h5-10,13-16,19-20,25-26H,11-12,17-18H2,1-4H3,(H,27,29)(H,28,30)/t25-,26-/m1/s1
InChIKeyGYKIQCDMPXIDJH-CLJLJLNGSA-N
MW404.60 g/mol
LogP5.14
Rot. Bonds6

About N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine

N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine (PubChem CID 101236708) has the molecular formula C26H36N4 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine
PubChem CID101236708
Molecular FormulaC26H36N4
Molecular Weight404.60 g/mol
Exact Mass404.29
IUPAC NameN-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine
SMILESCC(C)Nc1ccccc/c1=N\[C@@H]1CCCC[C@H]1/N=c1\cccccc1NC(C)C
InChIInChI=1S/C26H36N4/c1-19(2)27-21-13-7-5-9-15-23(21)29-25-17-11-12-18-26(25)30-24-16-10-6-8-14-22(24)28-20(3)4/h5-10,13-16,19-20,25-26H,11-12,17-18H2,1-4H3,(H,27,29)(H,28,30)/t25-,26-/m1/s1
InChIKeyGYKIQCDMPXIDJH-CLJLJLNGSA-N
XLogP5.14
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine (CID 101236708) is N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine is CC(C)Nc1ccccc/c1=N\[C@@H]1CCCC[C@H]1/N=c1\cccccc1NC(C)C.
What is the InChIKey of N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine?
The InChIKey is GYKIQCDMPXIDJH-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H36N4/c1-19(2)27-21-13-7-5-9-15-23(21)29-25-17-11-12-18-26(25)30-24-16-10-6-8-14-22(24)28-20(3)4/h5-10,13-16,19-20,25-26H,11-12,17-18H2,1-4H3,(H,27,29)(H,28,30)/t25-,26-/m1/s1.
What are the key properties of N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine?
N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine has a molecular weight of 404.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 101236708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).