N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine

C37H48N4O2 — CID 127052997

IUPACN,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine
SMILESCOc1ccc2nc3c(c(NCCCCCCCCCNc4c5c(nc6ccc(OC)cc46)CCCC5)c2c1)CCCC3
InChIInChI=1S/C37H48N4O2/c1-42-26-18-20-34-30(24-26)36(28-14-8-10-16-32(28)40-34)38-22-12-6-4-3-5-7-13-23-39-37-29-15-9-11-17-33(29)41-35-21-19-27(43-2)25-31(35)37/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyMBPQFYXTMHPGDC-UHFFFAOYSA-N
MW580.82 g/mol
LogP8.81
Rot. Bonds14

About N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine

N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine (PubChem CID 127052997) has the molecular formula C37H48N4O2 and a molecular weight of 580.82 g/mol. Its IUPAC name is N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine.

Molecular Properties

Compound NameN,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine
PubChem CID127052997
Molecular FormulaC37H48N4O2
Molecular Weight580.82 g/mol
Exact Mass580.38
IUPAC NameN,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine
SMILESCOc1ccc2nc3c(c(NCCCCCCCCCNc4c5c(nc6ccc(OC)cc46)CCCC5)c2c1)CCCC3
InChIInChI=1S/C37H48N4O2/c1-42-26-18-20-34-30(24-26)36(28-14-8-10-16-32(28)40-34)38-22-12-6-4-3-5-7-13-23-39-37-29-15-9-11-17-33(29)41-35-21-19-27(43-2)25-31(35)37/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyMBPQFYXTMHPGDC-UHFFFAOYSA-N
XLogP8.81
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine?
The IUPAC name of N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine (CID 127052997) is N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine.
What is the SMILES notation for N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine?
The canonical SMILES for N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine is COc1ccc2nc3c(c(NCCCCCCCCCNc4c5c(nc6ccc(OC)cc46)CCCC5)c2c1)CCCC3.
What is the InChIKey of N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine?
The InChIKey is MBPQFYXTMHPGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O2/c1-42-26-18-20-34-30(24-26)36(28-14-8-10-16-32(28)40-34)38-22-12-6-4-3-5-7-13-23-39-37-29-15-9-11-17-33(29)41-35-21-19-27(43-2)25-31(35)37/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine?
N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine has a molecular weight of 580.82 g/mol, XLogP of 8.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine is sourced from PubChem (CID 127052997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).