N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

C34H41N5O2 — CID 72725438

IUPACN-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
SMILESO=[N+]([O-])c1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIInChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
InChIKeyDMTOWVUOHDLGGK-UHFFFAOYSA-N
MW551.74 g/mol
LogP8.31
Rot. Bonds12

About N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine (PubChem CID 72725438) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
PubChem CID72725438
Molecular FormulaC34H41N5O2
Molecular Weight551.74 g/mol
Exact Mass551.33
IUPAC NameN-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
SMILESO=[N+]([O-])c1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIInChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
InChIKeyDMTOWVUOHDLGGK-UHFFFAOYSA-N
XLogP8.31
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.74
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
The IUPAC name of N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine (CID 72725438) is N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine.
What is the SMILES notation for N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
The canonical SMILES for N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine is O=[N+]([O-])c1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3.
What is the InChIKey of N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
The InChIKey is DMTOWVUOHDLGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38).
What are the key properties of N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine has a molecular weight of 551.74 g/mol, XLogP of 8.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine is sourced from PubChem (CID 72725438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).