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

C25H32ClN3 — CID 45262386

IUPACN'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H31N3.ClH/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;1H
InChIKeyGKFXTBVEOKNMBA-UHFFFAOYSA-N
MW410.01 g/mol
LogP5.20
Rot. Bonds11

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

N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride (PubChem CID 45262386) has the molecular formula C25H32ClN3 and a molecular weight of 410.01 g/mol. Its IUPAC name is N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride
PubChem CID45262386
Molecular FormulaC25H32ClN3
Molecular Weight410.01 g/mol
Exact Mass409.23
IUPAC NameN'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H31N3.ClH/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;1H
InChIKeyGKFXTBVEOKNMBA-UHFFFAOYSA-N
XLogP5.20
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.01
LogP ≤ 55.20
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;hydrochloride?
The IUPAC name of N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride (CID 45262386) is N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The InChIKey is GKFXTBVEOKNMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3.ClH/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;1H.
What are the key properties of N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride has a molecular weight of 410.01 g/mol, XLogP of 5.20, 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;hydrochloride is sourced from PubChem (CID 45262386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).