2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide

C31H45N8O+ — CID 71475400

IUPAC2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide
SMILESCc1nn(CCNCCN)c(C)c1CC(=O)NCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C31H44N8O/c1-22-28(23(2)39(35-22)17-15-33-14-12-32)21-31(40)34-13-7-16-38-29-19-26(36(3)4)10-8-24(29)18-25-9-11-27(37(5)6)20-30(25)38/h8-11,18-20,33H,7,12-17,21,32H2,1-6H3/p+1
InChIKeyZAKWKAJGNNBRFA-UHFFFAOYSA-O
MW545.76 g/mol
LogP2.52
Rot. Bonds13

About 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide

2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide (PubChem CID 71475400) has the molecular formula C31H45N8O+ and a molecular weight of 545.76 g/mol. Its IUPAC name is 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide
PubChem CID71475400
Molecular FormulaC31H45N8O+
Molecular Weight545.76 g/mol
Exact Mass545.37
IUPAC Name2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide
SMILESCc1nn(CCNCCN)c(C)c1CC(=O)NCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C31H44N8O/c1-22-28(23(2)39(35-22)17-15-33-14-12-32)21-31(40)34-13-7-16-38-29-19-26(36(3)4)10-8-24(29)18-25-9-11-27(37(5)6)20-30(25)38/h8-11,18-20,33H,7,12-17,21,32H2,1-6H3/p+1
InChIKeyZAKWKAJGNNBRFA-UHFFFAOYSA-O
XLogP2.52
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.76
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide chloride
CID 71475399
butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate
CID 87093763
methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate
CID 53310862
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-hydroxyethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157024
11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate
CID 177434369
10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
CID 158885810
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 134061320
10-(2-(18F)fluoroethyl)-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
CID 172807326
2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione
CID 46918482
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
N-(3-aminopropyl)-2-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 84613523
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41444293

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide?
The IUPAC name of 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide (CID 71475400) is 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide.
What is the SMILES notation for 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide?
The canonical SMILES for 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide is Cc1nn(CCNCCN)c(C)c1CC(=O)NCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.
What is the InChIKey of 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide?
The InChIKey is ZAKWKAJGNNBRFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H44N8O/c1-22-28(23(2)39(35-22)17-15-33-14-12-32)21-31(40)34-13-7-16-38-29-19-26(36(3)4)10-8-24(29)18-25-9-11-27(37(5)6)20-30(25)38/h8-11,18-20,33H,7,12-17,21,32H2,1-6H3/p+1.
What are the key properties of 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide?
2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide has a molecular weight of 545.76 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide is sourced from PubChem (CID 71475400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).