N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide

C40H36N8O — CID 3036556

IUPACN-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide
SMILES[N-]=[N+]=Nc1ccc(C(=O)N(CCCCNc2c3ccccc3nc3ccccc23)CCCNc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C40H36N8O/c41-47-46-29-22-20-28(21-23-29)40(49)48(27-11-25-43-39-32-14-3-7-18-36(32)45-37-19-8-4-15-33(37)39)26-10-9-24-42-38-30-12-1-5-16-34(30)44-35-17-6-2-13-31(35)38/h1-8,12-23H,9-11,24-27H2,(H,42,44)(H,43,45)
InChIKeyDYYVRBDFQSDERP-UHFFFAOYSA-N
MW644.78 g/mol
LogP9.87
Rot. Bonds13

About N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide

N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide (PubChem CID 3036556) has the molecular formula C40H36N8O and a molecular weight of 644.78 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide
PubChem CID3036556
Molecular FormulaC40H36N8O
Molecular Weight644.78 g/mol
Exact Mass644.30
IUPAC NameN-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide
SMILES[N-]=[N+]=Nc1ccc(C(=O)N(CCCCNc2c3ccccc3nc3ccccc23)CCCNc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C40H36N8O/c41-47-46-29-22-20-28(21-23-29)40(49)48(27-11-25-43-39-32-14-3-7-18-36(32)45-37-19-8-4-15-33(37)39)26-10-9-24-42-38-30-12-1-5-16-34(30)44-35-17-6-2-13-31(35)38/h1-8,12-23H,9-11,24-27H2,(H,42,44)(H,43,45)
InChIKeyDYYVRBDFQSDERP-UHFFFAOYSA-N
XLogP9.87
TPSA118.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 59.87
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-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide?
The IUPAC name of N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide (CID 3036556) is N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide.
What is the SMILES notation for N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide?
The canonical SMILES for N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide is [N-]=[N+]=Nc1ccc(C(=O)N(CCCCNc2c3ccccc3nc3ccccc23)CCCNc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide?
The InChIKey is DYYVRBDFQSDERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N8O/c41-47-46-29-22-20-28(21-23-29)40(49)48(27-11-25-43-39-32-14-3-7-18-36(32)45-37-19-8-4-15-33(37)39)26-10-9-24-42-38-30-12-1-5-16-34(30)44-35-17-6-2-13-31(35)38/h1-8,12-23H,9-11,24-27H2,(H,42,44)(H,43,45).
What are the key properties of N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide?
N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide has a molecular weight of 644.78 g/mol, XLogP of 9.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-4-azidobenzamide is sourced from PubChem (CID 3036556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).