N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

C25H34Cl3N3 — CID 11547534

IUPACN'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H31N3.3ClH/c26-14-1-2-15-27-16-3-4-17-28-18-22-11-10-21-9-8-19-6-5-7-20-12-13-23(22)25(21)24(19)20;;;/h5-13,27-28H,1-4,14-18,26H2;3*1H
InChIKeyZATYPIQHFSHZSL-UHFFFAOYSA-N
MW482.93 g/mol
LogP6.05
Rot. Bonds11

About N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (PubChem CID 11547534) has the molecular formula C25H34Cl3N3 and a molecular weight of 482.93 g/mol. Its IUPAC name is N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
PubChem CID11547534
Molecular FormulaC25H34Cl3N3
Molecular Weight482.93 g/mol
Exact Mass481.18
IUPAC NameN'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H31N3.3ClH/c26-14-1-2-15-27-16-3-4-17-28-18-22-11-10-21-9-8-19-6-5-7-20-12-13-23(22)25(21)24(19)20;;;/h5-13,27-28H,1-4,14-18,26H2;3*1H
InChIKeyZATYPIQHFSHZSL-UHFFFAOYSA-N
XLogP6.05
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The IUPAC name of N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (CID 11547534) is N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.
What is the SMILES notation for N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The canonical SMILES for N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is Cl.Cl.Cl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The InChIKey is ZATYPIQHFSHZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3.3ClH/c26-14-1-2-15-27-16-3-4-17-28-18-22-11-10-21-9-8-19-6-5-7-20-12-13-23(22)25(21)24(19)20;;;/h5-13,27-28H,1-4,14-18,26H2;3*1H.
What are the key properties of N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride has a molecular weight of 482.93 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 11547534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).