acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride

C46H47ClN10O — CID 174805805

IUPACacridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride
SMILESCN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12.C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-]
InChIInChI=1S/C19H22N4O.C14H13N3.C13H11N3.ClH/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15;1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24);2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H
InChIKeyVTKRZEKZCFZUHE-UHFFFAOYSA-N
MW791.40 g/mol
LogP4.19
Rot. Bonds5

About acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride

acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride (PubChem CID 174805805) has the molecular formula C46H47ClN10O and a molecular weight of 791.40 g/mol. Its IUPAC name is acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride.

Molecular Properties

Compound Nameacridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride
PubChem CID174805805
Molecular FormulaC46H47ClN10O
Molecular Weight791.40 g/mol
Exact Mass790.36
IUPAC Nameacridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride
SMILESCN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12.C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-]
InChIInChI=1S/C19H22N4O.C14H13N3.C13H11N3.ClH/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15;1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24);2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H
InChIKeyVTKRZEKZCFZUHE-UHFFFAOYSA-N
XLogP4.19
TPSA192.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.40
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide
CID 1818
N-(4-hydroxybutyl)acridine-4-carboxamide
CID 11033729
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
N-[2-(dimethylamino)ethyl]-6,7-dimethylacridine-4-carboxamide
CID 54432311
N-[3-(dimethylamino)propyl]quinazoline-4-carboxamide
CID 110702658
N-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 3471977
2-(5-bromothiophen-2-yl)-N-[3-(dimethylamino)propyl]quinoline-4-carboxamide
CID 15991683
8-(chloromethyl)-N-[3-[3-[[8-(chloromethyl)acridine-4-carbonyl]amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 54093592
N-[3-(dimethylamino)propyl]-4-(methylamino)quinoline-2-carboxamide
CID 63375251
9-chloro-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 10593362
N-[2-(dimethylamino)ethyl]-[1]benzofuro[2,3-b]quinoline-7-carboxamide
CID 10640396
2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide
CID 110451091

Frequently Asked Questions

What is the IUPAC name of acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride?
The IUPAC name of acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride (CID 174805805) is acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride.
What is the SMILES notation for acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride?
The canonical SMILES for acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride is CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12.C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-].
What is the InChIKey of acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride?
The InChIKey is VTKRZEKZCFZUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.C14H13N3.C13H11N3.ClH/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15;1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24);2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H.
What are the key properties of acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride?
acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride has a molecular weight of 791.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acridine-3,6-diamine;9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide;10-methylacridin-10-ium-3,6-diamine;chloride is sourced from PubChem (CID 174805805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).