N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine

C30H30N2 — CID 13008363

IUPACN-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine
SMILESC(=N/CCCCCCNCc1ccccc1)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H30N2/c1(6-19-31-21-23-9-4-3-5-10-23)2-7-20-32-22-27-16-15-26-14-13-24-11-8-12-25-17-18-28(27)30(26)29(24)25/h3-5,8-18,22,31H,1-2,6-7,19-21H2/b32-22+
InChIKeyXDGZALSKDCVRGS-WEMUVCOSSA-N
MW418.58 g/mol
LogP7.35
Rot. Bonds10

About N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine

N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine (PubChem CID 13008363) has the molecular formula C30H30N2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine.

Molecular Properties

Compound NameN-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine
PubChem CID13008363
Molecular FormulaC30H30N2
Molecular Weight418.58 g/mol
Exact Mass418.24
IUPAC NameN-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine
SMILESC(=N/CCCCCCNCc1ccccc1)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H30N2/c1(6-19-31-21-23-9-4-3-5-10-23)2-7-20-32-22-27-16-15-26-14-13-24-11-8-12-25-17-18-28(27)30(26)29(24)25/h3-5,8-18,22,31H,1-2,6-7,19-21H2/b32-22+
InChIKeyXDGZALSKDCVRGS-WEMUVCOSSA-N
XLogP7.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine?
The IUPAC name of N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine (CID 13008363) is N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine.
What is the SMILES notation for N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine?
The canonical SMILES for N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine is C(=N/CCCCCCNCc1ccccc1)\c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine?
The InChIKey is XDGZALSKDCVRGS-WEMUVCOSSA-N. The full InChI is InChI=1S/C30H30N2/c1(6-19-31-21-23-9-4-3-5-10-23)2-7-20-32-22-27-16-15-26-14-13-24-11-8-12-25-17-18-28(27)30(26)29(24)25/h3-5,8-18,22,31H,1-2,6-7,19-21H2/b32-22+.
What are the key properties of N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine?
N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine has a molecular weight of 418.58 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(pyren-1-ylmethylideneamino)hexan-1-amine is sourced from PubChem (CID 13008363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).