N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine

C23H45N9 — CID 155754493

IUPACN'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCNCCNCCNCCNCCCCCCn1nc2ccccc2n1
InChIInChI=1S/C23H45N9/c1-24-11-12-26-15-16-28-19-20-29-18-17-27-14-13-25-10-6-2-3-7-21-32-30-22-8-4-5-9-23(22)31-32/h4-5,8-9,24-29H,2-3,6-7,10-21H2,1H3
InChIKeyYYJAEBBIBHQUQR-UHFFFAOYSA-N
MW447.68 g/mol
LogP0.16
Rot. Bonds22

About N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine

N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine (PubChem CID 155754493) has the molecular formula C23H45N9 and a molecular weight of 447.68 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine
PubChem CID155754493
Molecular FormulaC23H45N9
Molecular Weight447.68 g/mol
Exact Mass447.38
IUPAC NameN'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCNCCNCCNCCNCCCCCCn1nc2ccccc2n1
InChIInChI=1S/C23H45N9/c1-24-11-12-26-15-16-28-19-20-29-18-17-27-14-13-25-10-6-2-3-7-21-32-30-22-8-4-5-9-23(22)31-32/h4-5,8-9,24-29H,2-3,6-7,10-21H2,1H3
InChIKeyYYJAEBBIBHQUQR-UHFFFAOYSA-N
XLogP0.16
TPSA102.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine (CID 155754493) is N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine is CNCCNCCNCCNCCNCCNCCCCCCn1nc2ccccc2n1.
What is the InChIKey of N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine?
The InChIKey is YYJAEBBIBHQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N9/c1-24-11-12-26-15-16-28-19-20-29-18-17-27-14-13-25-10-6-2-3-7-21-32-30-22-8-4-5-9-23(22)31-32/h4-5,8-9,24-29H,2-3,6-7,10-21H2,1H3.
What are the key properties of N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine?
N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine has a molecular weight of 447.68 g/mol, XLogP of 0.16, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 155754493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).