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

C29H40N4 — CID 24854514

IUPACN'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C29H40N4/c30-16-1-2-17-31-18-3-4-19-32-20-5-6-21-33-22-26-13-12-25-11-10-23-8-7-9-24-14-15-27(26)29(25)28(23)24/h7-15,31-33H,1-6,16-22,30H2
InChIKeyAINNPPDUAKONCO-UHFFFAOYSA-N
MW444.67 g/mol
LogP5.15
Rot. Bonds16

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

N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine (PubChem CID 24854514) has the molecular formula C29H40N4 and a molecular weight of 444.67 g/mol. Its IUPAC name is N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine
PubChem CID24854514
Molecular FormulaC29H40N4
Molecular Weight444.67 g/mol
Exact Mass444.33
IUPAC NameN'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C29H40N4/c30-16-1-2-17-31-18-3-4-19-32-20-5-6-21-33-22-26-13-12-25-11-10-23-8-7-9-24-14-15-27(26)29(25)28(23)24/h7-15,31-33H,1-6,16-22,30H2
InChIKeyAINNPPDUAKONCO-UHFFFAOYSA-N
XLogP5.15
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
The IUPAC name of N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine (CID 24854514) is N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine is NCCCCNCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
The InChIKey is AINNPPDUAKONCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4/c30-16-1-2-17-31-18-3-4-19-32-20-5-6-21-33-22-26-13-12-25-11-10-23-8-7-9-24-14-15-27(26)29(25)28(23)24/h7-15,31-33H,1-6,16-22,30H2.
What are the key properties of N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine has a molecular weight of 444.67 g/mol, XLogP of 5.15, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine is sourced from PubChem (CID 24854514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).