8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide

C37H35Cl2N5O2 — CID 54093592

IUPAC8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide
SMILESCN(CCCNC(=O)c1cccc2cc3c(CCl)cccc3nc12)CCCNC(=O)c1cccc2cc3c(CCl)cccc3nc12
InChIInChI=1S/C37H35Cl2N5O2/c1-44(18-6-16-40-36(45)28-12-2-8-24-20-30-26(22-38)10-4-14-32(30)42-34(24)28)19-7-17-41-37(46)29-13-3-9-25-21-31-27(23-39)11-5-15-33(31)43-35(25)29/h2-5,8-15,20-21H,6-7,16-19,22-23H2,1H3,(H,40,45)(H,41,46)
InChIKeyMVOGYXVQIFGVCN-UHFFFAOYSA-N
MW652.63 g/mol
LogP7.44
Rot. Bonds12

About 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide

8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide (PubChem CID 54093592) has the molecular formula C37H35Cl2N5O2 and a molecular weight of 652.63 g/mol. Its IUPAC name is 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide.

Molecular Properties

Compound Name8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide
PubChem CID54093592
Molecular FormulaC37H35Cl2N5O2
Molecular Weight652.63 g/mol
Exact Mass651.22
IUPAC Name8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide
SMILESCN(CCCNC(=O)c1cccc2cc3c(CCl)cccc3nc12)CCCNC(=O)c1cccc2cc3c(CCl)cccc3nc12
InChIInChI=1S/C37H35Cl2N5O2/c1-44(18-6-16-40-36(45)28-12-2-8-24-20-30-26(22-38)10-4-14-32(30)42-34(24)28)19-7-17-41-37(46)29-13-3-9-25-21-31-27(23-39)11-5-15-33(31)43-35(25)29/h2-5,8-15,20-21H,6-7,16-19,22-23H2,1H3,(H,40,45)(H,41,46)
InChIKeyMVOGYXVQIFGVCN-UHFFFAOYSA-N
XLogP7.44
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.63
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide with MolForge

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Related Compounds

N-[3-[3-[(5,8-dimethylacridine-4-carbonyl)amino]propyl-methylamino]propyl]-5,8-dimethylacridine-4-carboxamide
CID 10603794
N-[3-[3-aminopropyl(methyl)amino]propyl]-5-methylacridine-4-carboxamide
CID 89338534
N-(4-hydroxybutyl)acridine-4-carboxamide
CID 11033729
N-[2-(dimethylamino)ethyl]-6,7-dimethylacridine-4-carboxamide
CID 54432311
2-(acridine-4-carbonylamino)ethyl-hydroxy-dimethylazanium;dihydrochloride
CID 21143217
N-[2-(dimethylamino)ethyl]-7-(trifluoromethyl)acridine-4-carboxamide
CID 11792926
N-[2-(dimethylamino)ethyl]-5-phenylacridine-4-carboxamide
CID 10690459
N-[2-(dimethylamino)ethyl]-[1]benzofuro[2,3-b]quinoline-7-carboxamide
CID 10640396
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
N-[3-(dimethylamino)propyl]-1,2-dihydropyrazolo[3,4-a]carbazole-6-carboxamide
CID 10065537
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
N-[2-(diethylamino)ethyl]-1-methylacridine-4-carboxamide
CID 59228677

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The IUPAC name of 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide (CID 54093592) is 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide.
What is the SMILES notation for 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The canonical SMILES for 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide is CN(CCCNC(=O)c1cccc2cc3c(CCl)cccc3nc12)CCCNC(=O)c1cccc2cc3c(CCl)cccc3nc12.
What is the InChIKey of 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The InChIKey is MVOGYXVQIFGVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N5O2/c1-44(18-6-16-40-36(45)28-12-2-8-24-20-30-26(22-38)10-4-14-32(30)42-34(24)28)19-7-17-41-37(46)29-13-3-9-25-21-31-27(23-39)11-5-15-33(31)43-35(25)29/h2-5,8-15,20-21H,6-7,16-19,22-23H2,1H3,(H,40,45)(H,41,46).
What are the key properties of 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide?
8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide has a molecular weight of 652.63 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide is sourced from PubChem (CID 54093592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).