N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride

C23H27ClN2 — CID 45260861

IUPACN',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCNCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C23H26N2.ClH/c1-3-25(4-2)15-14-24-16-20-11-10-19-9-8-17-6-5-7-18-12-13-21(20)23(19)22(17)18;/h5-13,24H,3-4,14-16H2,1-2H3;1H
InChIKeyLICCSWKRYJWESJ-UHFFFAOYSA-N
MW366.94 g/mol
LogP5.44
Rot. Bonds7

About N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride

N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride (PubChem CID 45260861) has the molecular formula C23H27ClN2 and a molecular weight of 366.94 g/mol. Its IUPAC name is N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride
PubChem CID45260861
Molecular FormulaC23H27ClN2
Molecular Weight366.94 g/mol
Exact Mass366.19
IUPAC NameN',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCNCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C23H26N2.ClH/c1-3-25(4-2)15-14-24-16-20-11-10-19-9-8-17-6-5-7-18-12-13-21(20)23(19)22(17)18;/h5-13,24H,3-4,14-16H2,1-2H3;1H
InChIKeyLICCSWKRYJWESJ-UHFFFAOYSA-N
XLogP5.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride 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 N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride (CID 45260861) is N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride is CCN(CC)CCNCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is LICCSWKRYJWESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2.ClH/c1-3-25(4-2)15-14-24-16-20-11-10-19-9-8-17-6-5-7-18-12-13-21(20)23(19)22(17)18;/h5-13,24H,3-4,14-16H2,1-2H3;1H.
What are the key properties of N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride?
N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 366.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(pyren-1-ylmethyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 45260861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).