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

C31H45ClN8O — CID 71475399

IUPAC2-[1-[2-(2-aminoethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl]acetamide chloride
SMILESCc1nn(CCNCCN)c(C)c1CC(=O)NCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.[Cl-]
InChIInChI=1S/C31H44N8O.ClH/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;1H
InChIKeyKRETXALAPOUAQI-UHFFFAOYSA-N
MW581.21 g/mol
LogP-0.47
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 chloride

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 (PubChem CID 71475399) has the molecular formula C31H45ClN8O and a molecular weight of 581.21 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 chloride.

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 chloride
PubChem CID71475399
Molecular FormulaC31H45ClN8O
Molecular Weight581.21 g/mol
Exact Mass580.34
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 chloride
SMILESCc1nn(CCNCCN)c(C)c1CC(=O)NCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.[Cl-]
InChIInChI=1S/C31H44N8O.ClH/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;1H
InChIKeyKRETXALAPOUAQI-UHFFFAOYSA-N
XLogP-0.47
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.21
LogP ≤ 5-0.47
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 chloride?
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 chloride (CID 71475399) 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 chloride.
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 chloride?
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 chloride is Cc1nn(CCNCCN)c(C)c1CC(=O)NCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.[Cl-].
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 chloride?
The InChIKey is KRETXALAPOUAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O.ClH/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;1H.
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 chloride?
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 has a molecular weight of 581.21 g/mol, XLogP of -0.47, 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 chloride is sourced from PubChem (CID 71475399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).