N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate

C24H30BF4N3O2 — CID 164529385

IUPACN-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate
SMILESC[n+]1c2cc(NC(=O)C(C)(C)C)ccc2cc2ccc(NC(=O)C(C)(C)C)cc21.F[B-](F)(F)F
InChIInChI=1S/C24H29N3O2.BF4/c1-23(2,3)21(28)25-17-10-8-15-12-16-9-11-18(26-22(29)24(4,5)6)14-20(16)27(7)19(15)13-17;2-1(3,4)5/h8-14H,1-7H3,(H,25,26,28,29);/q;-1/p+1
InChIKeyVQZACSOYSSUXDU-UHFFFAOYSA-O
MW479.33 g/mol
LogP6.09
Rot. Bonds2

About N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate

N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate (PubChem CID 164529385) has the molecular formula C24H30BF4N3O2 and a molecular weight of 479.33 g/mol. Its IUPAC name is N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate.

Molecular Properties

Compound NameN-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate
PubChem CID164529385
Molecular FormulaC24H30BF4N3O2
Molecular Weight479.33 g/mol
Exact Mass479.24
IUPAC NameN-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate
SMILESC[n+]1c2cc(NC(=O)C(C)(C)C)ccc2cc2ccc(NC(=O)C(C)(C)C)cc21.F[B-](F)(F)F
InChIInChI=1S/C24H29N3O2.BF4/c1-23(2,3)21(28)25-17-10-8-15-12-16-9-11-18(26-22(29)24(4,5)6)14-20(16)27(7)19(15)13-17;2-1(3,4)5/h8-14H,1-7H3,(H,25,26,28,29);/q;-1/p+1
InChIKeyVQZACSOYSSUXDU-UHFFFAOYSA-O
XLogP6.09
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-anthracen-2-yl-2,2-dimethylpropanamide
CID 19044653
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
N-(6-bromonaphthalen-2-yl)-2,2-dimethylpropanamide
CID 81260371
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
N-[3,4-bis(sulfanyl)phenyl]-2,2-dimethylpropanamide
CID 101498961
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
N-(6-aminoacridin-3-yl)-2,2-dimethylpropanamide;ethane
CID 164529364
N-[4-(2,2-dimethylpropanoylamino)phenyl]-7-fluoro-2-methylquinoline-3-carboxamide
CID 24641732
N-[2-[2-[6-(2,2-dimethylpropanoylamino)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide
CID 10413942

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate?
The IUPAC name of N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate (CID 164529385) is N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate.
What is the SMILES notation for N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate?
The canonical SMILES for N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate is C[n+]1c2cc(NC(=O)C(C)(C)C)ccc2cc2ccc(NC(=O)C(C)(C)C)cc21.F[B-](F)(F)F.
What is the InChIKey of N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate?
The InChIKey is VQZACSOYSSUXDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O2.BF4/c1-23(2,3)21(28)25-17-10-8-15-12-16-9-11-18(26-22(29)24(4,5)6)14-20(16)27(7)19(15)13-17;2-1(3,4)5/h8-14H,1-7H3,(H,25,26,28,29);/q;-1/p+1.
What are the key properties of N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate?
N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate has a molecular weight of 479.33 g/mol, XLogP of 6.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-dimethylpropanoylamino)-10-methylacridin-10-ium-3-yl]-2,2-dimethylpropanamide tetrafluoroborate is sourced from PubChem (CID 164529385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).