N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine

C18H26Cl2N6 — CID 86069036

IUPACN'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine
SMILESClc1cncc(NCCCNCCNCCCNc2cncc(Cl)c2)c1
InChIInChI=1S/C18H26Cl2N6/c19-15-9-17(13-23-11-15)25-5-1-3-21-7-8-22-4-2-6-26-18-10-16(20)12-24-14-18/h9-14,21-22,25-26H,1-8H2
InChIKeyKFIFHVIMXWULCB-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.27
Rot. Bonds13

About N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine

N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine (PubChem CID 86069036) has the molecular formula C18H26Cl2N6 and a molecular weight of 397.35 g/mol. Its IUPAC name is N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine
PubChem CID86069036
Molecular FormulaC18H26Cl2N6
Molecular Weight397.35 g/mol
Exact Mass396.16
IUPAC NameN'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine
SMILESClc1cncc(NCCCNCCNCCCNc2cncc(Cl)c2)c1
InChIInChI=1S/C18H26Cl2N6/c19-15-9-17(13-23-11-15)25-5-1-3-21-7-8-22-4-2-6-26-18-10-16(20)12-24-14-18/h9-14,21-22,25-26H,1-8H2
InChIKeyKFIFHVIMXWULCB-UHFFFAOYSA-N
XLogP3.27
TPSA73.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine?
The IUPAC name of N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine (CID 86069036) is N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine?
The canonical SMILES for N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine is Clc1cncc(NCCCNCCNCCCNc2cncc(Cl)c2)c1.
What is the InChIKey of N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine?
The InChIKey is KFIFHVIMXWULCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N6/c19-15-9-17(13-23-11-15)25-5-1-3-21-7-8-22-4-2-6-26-18-10-16(20)12-24-14-18/h9-14,21-22,25-26H,1-8H2.
What are the key properties of N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine?
N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine has a molecular weight of 397.35 g/mol, XLogP of 3.27, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine is sourced from PubChem (CID 86069036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).