N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C23H28N4 — CID 46888658

IUPACN'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2ccccc12)C1CCCc2cccnc21
InChIInChI=1S/C23H28N4/c24-13-3-4-16-27(22-11-5-8-19-9-6-14-26-23(19)22)17-21-20-10-2-1-7-18(20)12-15-25-21/h1-2,6-7,9-10,12,14-15,22H,3-5,8,11,13,16-17,24H2
InChIKeyNHSNBTWGVOWXQZ-UHFFFAOYSA-N
MW360.51 g/mol
LogP4.25
Rot. Bonds7

About N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 46888658) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID46888658
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC NameN'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2ccccc12)C1CCCc2cccnc21
InChIInChI=1S/C23H28N4/c24-13-3-4-16-27(22-11-5-8-19-9-6-14-26-23(19)22)17-21-20-10-2-1-7-18(20)12-15-25-21/h1-2,6-7,9-10,12,14-15,22H,3-5,8,11,13,16-17,24H2
InChIKeyNHSNBTWGVOWXQZ-UHFFFAOYSA-N
XLogP4.25
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 46888658) is N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is NCCCCN(Cc1nccc2ccccc12)C1CCCc2cccnc21.
What is the InChIKey of N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is NHSNBTWGVOWXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c24-13-3-4-16-27(22-11-5-8-19-9-6-14-26-23(19)22)17-21-20-10-2-1-7-18(20)12-15-25-21/h1-2,6-7,9-10,12,14-15,22H,3-5,8,11,13,16-17,24H2.
What are the key properties of N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 360.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(isoquinolin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 46888658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).