N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine

C40H44Cl2N4O2 — CID 10508769

IUPACN,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIInChI=1S/C40H44Cl2N4O2/c1-47-29-15-19-35-33(25-29)39(31-17-13-27(41)23-37(31)45-35)43-21-11-9-7-5-3-4-6-8-10-12-22-44-40-32-18-14-28(42)24-38(32)46-36-20-16-30(48-2)26-34(36)40/h13-20,23-26H,3-12,21-22H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyNEIJVOTWLLXQNI-UHFFFAOYSA-N
MW683.72 g/mol
LogP11.84
Rot. Bonds17

About N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine

N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine (PubChem CID 10508769) has the molecular formula C40H44Cl2N4O2 and a molecular weight of 683.72 g/mol. Its IUPAC name is N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine.

Molecular Properties

Compound NameN,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine
PubChem CID10508769
Molecular FormulaC40H44Cl2N4O2
Molecular Weight683.72 g/mol
Exact Mass682.28
IUPAC NameN,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIInChI=1S/C40H44Cl2N4O2/c1-47-29-15-19-35-33(25-29)39(31-17-13-27(41)23-37(31)45-35)43-21-11-9-7-5-3-4-6-8-10-12-22-44-40-32-18-14-28(42)24-38(32)46-36-20-16-30(48-2)26-34(36)40/h13-20,23-26H,3-12,21-22H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyNEIJVOTWLLXQNI-UHFFFAOYSA-N
XLogP11.84
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.72
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine?
The IUPAC name of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine (CID 10508769) is N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine.
What is the SMILES notation for N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine?
The canonical SMILES for N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1.
What is the InChIKey of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine?
The InChIKey is NEIJVOTWLLXQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2N4O2/c1-47-29-15-19-35-33(25-29)39(31-17-13-27(41)23-37(31)45-35)43-21-11-9-7-5-3-4-6-8-10-12-22-44-40-32-18-14-28(42)24-38(32)46-36-20-16-30(48-2)26-34(36)40/h13-20,23-26H,3-12,21-22H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine?
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine has a molecular weight of 683.72 g/mol, XLogP of 11.84, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6-chloro-2-methoxyacridin-9-yl)dodecane-1,12-diamine is sourced from PubChem (CID 10508769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).