1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine

C24H39N9 — CID 151245556

IUPAC1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine
SMILESC(=Nc1nc(N=CN2CCCCCC2)nc(N=CN2CCCCCC2)n1)N1CCCCCC1
InChIInChI=1S/C24H39N9/c1-2-8-14-31(13-7-1)19-25-22-28-23(26-20-32-15-9-3-4-10-16-32)30-24(29-22)27-21-33-17-11-5-6-12-18-33/h19-21H,1-18H2
InChIKeyNRFOSFDTNYHODW-UHFFFAOYSA-N
MW453.64 g/mol
LogP4.48
Rot. Bonds6

About 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine

1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine (PubChem CID 151245556) has the molecular formula C24H39N9 and a molecular weight of 453.64 g/mol. Its IUPAC name is 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine.

Molecular Properties

Compound Name1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine
PubChem CID151245556
Molecular FormulaC24H39N9
Molecular Weight453.64 g/mol
Exact Mass453.33
IUPAC Name1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine
SMILESC(=Nc1nc(N=CN2CCCCCC2)nc(N=CN2CCCCCC2)n1)N1CCCCCC1
InChIInChI=1S/C24H39N9/c1-2-8-14-31(13-7-1)19-25-22-28-23(26-20-32-15-9-3-4-10-16-32)30-24(29-22)27-21-33-17-11-5-6-12-18-33/h19-21H,1-18H2
InChIKeyNRFOSFDTNYHODW-UHFFFAOYSA-N
XLogP4.48
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,6-Diazaperhydroepinyl-4-methoxy-1,3,5-triazine
CID 648148
2,6-Diazaperhydroepinyl-4-chloro-1,3,5-triazine
CID 745256
1-[4,6-Bis(azepan-1-yl)-1,3,5-triazin-2-yl]azepane
CID 1069193

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine?
The IUPAC name of 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine (CID 151245556) is 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine.
What is the SMILES notation for 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine?
The canonical SMILES for 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine is C(=Nc1nc(N=CN2CCCCCC2)nc(N=CN2CCCCCC2)n1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine?
The InChIKey is NRFOSFDTNYHODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N9/c1-2-8-14-31(13-7-1)19-25-22-28-23(26-20-32-15-9-3-4-10-16-32)30-24(29-22)27-21-33-17-11-5-6-12-18-33/h19-21H,1-18H2.
What are the key properties of 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine?
1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine has a molecular weight of 453.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-N-[4,6-bis(azepan-1-ylmethylideneamino)-1,3,5-triazin-2-yl]methanimine is sourced from PubChem (CID 151245556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).