N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine

C36H44N6O4 — CID 127052996

IUPACN,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine
SMILESCC1(C)CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)(C)CC3)C1
InChIInChI=1S/C36H44N6O4/c1-35(2)15-13-25-31(21-35)39-29-11-9-23(41(43)44)19-27(29)33(25)37-17-7-5-6-8-18-38-34-26-14-16-36(3,4)22-32(26)40-30-12-10-24(42(45)46)20-28(30)34/h9-12,19-20H,5-8,13-18,21-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyNWHVISHKJDZAHR-UHFFFAOYSA-N
MW624.79 g/mol
LogP8.71
Rot. Bonds11

About N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine

N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine (PubChem CID 127052996) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine
PubChem CID127052996
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC NameN,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine
SMILESCC1(C)CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)(C)CC3)C1
InChIInChI=1S/C36H44N6O4/c1-35(2)15-13-25-31(21-35)39-29-11-9-23(41(43)44)19-27(29)33(25)37-17-7-5-6-8-18-38-34-26-14-16-36(3,4)22-32(26)40-30-12-10-24(42(45)46)20-28(30)34/h9-12,19-20H,5-8,13-18,21-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyNWHVISHKJDZAHR-UHFFFAOYSA-N
XLogP8.71
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 58.71
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(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine (CID 127052996) is N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine is CC1(C)CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)(C)CC3)C1.
What is the InChIKey of N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
The InChIKey is NWHVISHKJDZAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-35(2)15-13-25-31(21-35)39-29-11-9-23(41(43)44)19-27(29)33(25)37-17-7-5-6-8-18-38-34-26-14-16-36(3,4)22-32(26)40-30-12-10-24(42(45)46)20-28(30)34/h9-12,19-20H,5-8,13-18,21-22H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine has a molecular weight of 624.79 g/mol, XLogP of 8.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3,3-dimethyl-7-nitro-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine is sourced from PubChem (CID 127052996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).