N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine

C35H35N7O — CID 3082782

IUPACN-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine
SMILESCOc1ccc2nc3cc(N=[N+]=[N-])ccc3c(NCCCCCCCCNc3c4ccccc4nc4ccccc34)c2c1
InChIInChI=1S/C35H35N7O/c1-43-25-17-19-32-29(23-25)35(28-18-16-24(41-42-36)22-33(28)40-32)38-21-11-5-3-2-4-10-20-37-34-26-12-6-8-14-30(26)39-31-15-9-7-13-27(31)34/h6-9,12-19,22-23H,2-5,10-11,20-21H2,1H3,(H,37,39)(H,38,40)
InChIKeyRVMSVFZQNRNRLO-UHFFFAOYSA-N
MW569.71 g/mol
LogP9.90
Rot. Bonds13

About N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine

N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine (PubChem CID 3082782) has the molecular formula C35H35N7O and a molecular weight of 569.71 g/mol. Its IUPAC name is N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine
PubChem CID3082782
Molecular FormulaC35H35N7O
Molecular Weight569.71 g/mol
Exact Mass569.29
IUPAC NameN-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine
SMILESCOc1ccc2nc3cc(N=[N+]=[N-])ccc3c(NCCCCCCCCNc3c4ccccc4nc4ccccc34)c2c1
InChIInChI=1S/C35H35N7O/c1-43-25-17-19-32-29(23-25)35(28-18-16-24(41-42-36)22-33(28)40-32)38-21-11-5-3-2-4-10-20-37-34-26-12-6-8-14-30(26)39-31-15-9-7-13-27(31)34/h6-9,12-19,22-23H,2-5,10-11,20-21H2,1H3,(H,37,39)(H,38,40)
InChIKeyRVMSVFZQNRNRLO-UHFFFAOYSA-N
XLogP9.90
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine?
The IUPAC name of N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine (CID 3082782) is N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine.
What is the SMILES notation for N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine?
The canonical SMILES for N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine is COc1ccc2nc3cc(N=[N+]=[N-])ccc3c(NCCCCCCCCNc3c4ccccc4nc4ccccc34)c2c1.
What is the InChIKey of N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine?
The InChIKey is RVMSVFZQNRNRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O/c1-43-25-17-19-32-29(23-25)35(28-18-16-24(41-42-36)22-33(28)40-32)38-21-11-5-3-2-4-10-20-37-34-26-12-6-8-14-30(26)39-31-15-9-7-13-27(31)34/h6-9,12-19,22-23H,2-5,10-11,20-21H2,1H3,(H,37,39)(H,38,40).
What are the key properties of N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine?
N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine has a molecular weight of 569.71 g/mol, XLogP of 9.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acridin-9-yl-N'-(6-azido-2-methoxyacridin-9-yl)octane-1,8-diamine is sourced from PubChem (CID 3082782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).