2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol

C32H38N6O2 — CID 136784633

IUPAC2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/CCC(O)CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C32H38N6O2/c39-31(14-19-33-23-27-9-1-2-13-32(27)40)15-20-37(24-28-10-3-6-16-34-28)21-22-38(25-29-11-4-7-17-35-29)26-30-12-5-8-18-36-30/h1-13,16-18,23,31,39-40H,14-15,19-22,24-26H2/b33-23+
InChIKeyNSNIQSJISABDSH-GZZLJNBRSA-N
MW538.70 g/mol
LogP4.34
Rot. Bonds16

About 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol

2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol (PubChem CID 136784633) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol
PubChem CID136784633
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC Name2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/CCC(O)CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C32H38N6O2/c39-31(14-19-33-23-27-9-1-2-13-32(27)40)15-20-37(24-28-10-3-6-16-34-28)21-22-38(25-29-11-4-7-17-35-29)26-30-12-5-8-18-36-30/h1-13,16-18,23,31,39-40H,14-15,19-22,24-26H2/b33-23+
InChIKeyNSNIQSJISABDSH-GZZLJNBRSA-N
XLogP4.34
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol with MolForge

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Related Compounds

N-(pyridin-2-ylmethyl)-2-(pyridin-2-ylmethylideneamino)-N-[2-(pyridin-2-ylmethylideneamino)ethyl]ethanamine
CID 102034985
2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102193195
copper;2-[2-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]ethyliminomethyl]phenolate;perchlorate
CID 139177156
2-[[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]amino]methyl]phenol
CID 136504665
2-[2-(pyridin-2-ylmethylideneamino)ethyliminomethyl]phenol
CID 136763146
benzene-1,2-diol;oxovanadium;2-(pyridin-2-ylmethyliminomethyl)phenol
CID 171438202
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15845106
2-(2-pyridin-2-ylethyliminomethyl)benzene-1,4-diol
CID 136738932
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol?
The IUPAC name of 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol (CID 136784633) is 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol?
The canonical SMILES for 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol is Oc1ccccc1/C=N/CCC(O)CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol?
The InChIKey is NSNIQSJISABDSH-GZZLJNBRSA-N. The full InChI is InChI=1S/C32H38N6O2/c39-31(14-19-33-23-27-9-1-2-13-32(27)40)15-20-37(24-28-10-3-6-16-34-28)21-22-38(25-29-11-4-7-17-35-29)26-30-12-5-8-18-36-30/h1-13,16-18,23,31,39-40H,14-15,19-22,24-26H2/b33-23+.
What are the key properties of 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol?
2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol has a molecular weight of 538.70 g/mol, XLogP of 4.34, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-hydroxypentyl]iminomethyl]phenol is sourced from PubChem (CID 136784633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).