2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride

C26H38ClN5O — CID 90644036

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCNCCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H37N5O.ClH/c27-13-7-16-28-14-5-6-15-29-17-8-18-30-20-25(32)31-26-23-11-3-1-9-21(23)19-22-10-2-4-12-24(22)26;/h1-4,9-12,19,28-30H,5-8,13-18,20,27H2,(H,31,32);1H
InChIKeyBAJVWBXAINACIV-UHFFFAOYSA-N
MW472.08 g/mol
LogP3.64
Rot. Bonds15

About 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride

2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride (PubChem CID 90644036) has the molecular formula C26H38ClN5O and a molecular weight of 472.08 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride
PubChem CID90644036
Molecular FormulaC26H38ClN5O
Molecular Weight472.08 g/mol
Exact Mass471.28
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCNCCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H37N5O.ClH/c27-13-7-16-28-14-5-6-15-29-17-8-18-30-20-25(32)31-26-23-11-3-1-9-21(23)19-22-10-2-4-12-24(22)26;/h1-4,9-12,19,28-30H,5-8,13-18,20,27H2,(H,31,32);1H
InChIKeyBAJVWBXAINACIV-UHFFFAOYSA-N
XLogP3.64
TPSA91.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.08
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride (CID 90644036) is 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride is Cl.NCCCNCCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The InChIKey is BAJVWBXAINACIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.ClH/c27-13-7-16-28-14-5-6-15-29-17-8-18-30-20-25(32)31-26-23-11-3-1-9-21(23)19-22-10-2-4-12-24(22)26;/h1-4,9-12,19,28-30H,5-8,13-18,20,27H2,(H,31,32);1H.
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride has a molecular weight of 472.08 g/mol, XLogP of 3.64, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride is sourced from PubChem (CID 90644036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).