N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine

C34H40N6O4 — CID 127052995

IUPACN,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
SMILESCC1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)CC3)C1
InChIInChI=1S/C34H40N6O4/c1-21-7-11-25-31(17-21)37-29-13-9-23(39(41)42)19-27(29)33(25)35-15-5-3-4-6-16-36-34-26-12-8-22(2)18-32(26)38-30-14-10-24(40(43)44)20-28(30)34/h9-10,13-14,19-22H,3-8,11-12,15-18H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyCTGCRNKZFJJRHE-UHFFFAOYSA-N
MW596.73 g/mol
LogP7.93
Rot. Bonds11

About N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine

N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine (PubChem CID 127052995) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
PubChem CID127052995
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC NameN,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
SMILESCC1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)CC3)C1
InChIInChI=1S/C34H40N6O4/c1-21-7-11-25-31(17-21)37-29-13-9-23(39(41)42)19-27(29)33(25)35-15-5-3-4-6-16-36-34-26-12-8-22(2)18-32(26)38-30-14-10-24(40(43)44)20-28(30)34/h9-10,13-14,19-22H,3-8,11-12,15-18H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyCTGCRNKZFJJRHE-UHFFFAOYSA-N
XLogP7.93
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine (CID 127052995) is N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine is CC1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)CC3)C1.
What is the InChIKey of N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine?
The InChIKey is CTGCRNKZFJJRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-21-7-11-25-31(17-21)37-29-13-9-23(39(41)42)19-27(29)33(25)35-15-5-3-4-6-16-36-34-26-12-8-22(2)18-32(26)38-30-14-10-24(40(43)44)20-28(30)34/h9-10,13-14,19-22H,3-8,11-12,15-18H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine?
N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine has a molecular weight of 596.73 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methyl-7-nitro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine is sourced from PubChem (CID 127052995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).