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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Related Compounds

N'-acridin-9-yl-N-(4-azido-2-nitrophenyl)hexane-1,6-diamine
CID 3036564
N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide
CID 53437318
tert-butyl N-[4-(acridin-9-ylamino)butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10963962
N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide
CID 88951435
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride
CID 45261740
N-(3-aminopropyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]acetamide
CID 10959176
4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
N-[2-(dimethylamino)ethyl]-9-[6-(naphthalene-1-carbonylamino)hexylamino]acridine-3-carboxamide
CID 52943836
5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58572014
2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10207760

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).