N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid

C39H49F6N6O5+ — CID 91199692

IUPACN-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid
SMILESCN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)NCCCCCN)c2c1.Cc1cncc(C(=O)O)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H41N5O.C7H7NO2.C4F6O2/c1-31(2)24-14-12-22-19-23-13-15-25(32(3)4)21-27(23)33(26(22)20-24)18-10-5-7-11-28(34)30-17-9-6-8-16-29;1-5-2-6(7(9)10)4-8-3-5;5-3(6,7)1(11)2(12)4(8,9)10/h12-15,19-21H,5-11,16-18,29H2,1-4H3;2-4H,1H3,(H,9,10);/p+1
InChIKeyACOJSIVZQLXLCW-UHFFFAOYSA-O
MW795.85 g/mol
LogP6.56
Rot. Bonds15

About N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid

N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid (PubChem CID 91199692) has the molecular formula C39H49F6N6O5+ and a molecular weight of 795.85 g/mol. Its IUPAC name is N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid
PubChem CID91199692
Molecular FormulaC39H49F6N6O5+
Molecular Weight795.85 g/mol
Exact Mass795.37
IUPAC NameN-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid
SMILESCN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)NCCCCCN)c2c1.Cc1cncc(C(=O)O)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H41N5O.C7H7NO2.C4F6O2/c1-31(2)24-14-12-22-19-23-13-15-25(32(3)4)21-27(23)33(26(22)20-24)18-10-5-7-11-28(34)30-17-9-6-8-16-29;1-5-2-6(7(9)10)4-8-3-5;5-3(6,7)1(11)2(12)4(8,9)10/h12-15,19-21H,5-11,16-18,29H2,1-4H3;2-4H,1H3,(H,9,10);/p+1
InChIKeyACOJSIVZQLXLCW-UHFFFAOYSA-O
XLogP6.56
TPSA149.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.85
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid?
The IUPAC name of N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid (CID 91199692) is N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid?
The canonical SMILES for N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid is CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)NCCCCCN)c2c1.Cc1cncc(C(=O)O)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid?
The InChIKey is ACOJSIVZQLXLCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H41N5O.C7H7NO2.C4F6O2/c1-31(2)24-14-12-22-19-23-13-15-25(32(3)4)21-27(23)33(26(22)20-24)18-10-5-7-11-28(34)30-17-9-6-8-16-29;1-5-2-6(7(9)10)4-8-3-5;5-3(6,7)1(11)2(12)4(8,9)10/h12-15,19-21H,5-11,16-18,29H2,1-4H3;2-4H,1H3,(H,9,10);/p+1.
What are the key properties of N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid?
N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid has a molecular weight of 795.85 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 91199692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).