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

C36H44Cl2N4 — CID 127049638

IUPACN,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine
SMILESCC1(C)CCc2c(nc3cc(Cl)ccc3c2NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC(C)(C)CC3)C1
InChIInChI=1S/C36H44Cl2N4/c1-35(2)15-13-27-31(21-35)41-29-19-23(37)9-11-25(29)33(27)39-17-7-5-6-8-18-40-34-26-12-10-24(38)20-30(26)42-32-22-36(3,4)16-14-28(32)34/h9-12,19-20H,5-8,13-18,21-22H2,1-4H3,(H,39,41)(H,40,42)
InChIKeyQCGYZXYLGVAQNY-UHFFFAOYSA-N
MW603.68 g/mol
LogP10.20
Rot. Bonds9

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

N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine (PubChem CID 127049638) has the molecular formula C36H44Cl2N4 and a molecular weight of 603.68 g/mol. Its IUPAC name is N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine
PubChem CID127049638
Molecular FormulaC36H44Cl2N4
Molecular Weight603.68 g/mol
Exact Mass602.29
IUPAC NameN,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine
SMILESCC1(C)CCc2c(nc3cc(Cl)ccc3c2NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC(C)(C)CC3)C1
InChIInChI=1S/C36H44Cl2N4/c1-35(2)15-13-27-31(21-35)41-29-19-23(37)9-11-25(29)33(27)39-17-7-5-6-8-18-40-34-26-12-10-24(38)20-30(26)42-32-22-36(3,4)16-14-28(32)34/h9-12,19-20H,5-8,13-18,21-22H2,1-4H3,(H,39,41)(H,40,42)
InChIKeyQCGYZXYLGVAQNY-UHFFFAOYSA-N
XLogP10.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine (CID 127049638) is N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine is CC1(C)CCc2c(nc3cc(Cl)ccc3c2NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC(C)(C)CC3)C1.
What is the InChIKey of N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
The InChIKey is QCGYZXYLGVAQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N4/c1-35(2)15-13-27-31(21-35)41-29-19-23(37)9-11-25(29)33(27)39-17-7-5-6-8-18-40-34-26-12-10-24(38)20-30(26)42-32-22-36(3,4)16-14-28(32)34/h9-12,19-20H,5-8,13-18,21-22H2,1-4H3,(H,39,41)(H,40,42).
What are the key properties of N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine?
N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine has a molecular weight of 603.68 g/mol, XLogP of 10.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)hexane-1,6-diamine is sourced from PubChem (CID 127049638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).