1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride

C22H29Cl5N2O2 — CID 44537011

IUPAC1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride
SMILESCl.OC(CNCCCCCCNCC(O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl4N2O2.ClH/c23-17-7-5-15(11-19(17)25)21(29)13-27-9-3-1-2-4-10-28-14-22(30)16-6-8-18(24)20(26)12-16;/h5-8,11-12,21-22,27-30H,1-4,9-10,13-14H2;1H
InChIKeyDCLQPSCMFPWYGW-UHFFFAOYSA-N
MW530.75 g/mol
LogP6.23
Rot. Bonds13

About 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride

1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride (PubChem CID 44537011) has the molecular formula C22H29Cl5N2O2 and a molecular weight of 530.75 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride
PubChem CID44537011
Molecular FormulaC22H29Cl5N2O2
Molecular Weight530.75 g/mol
Exact Mass528.07
IUPAC Name1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride
SMILESCl.OC(CNCCCCCCNCC(O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl4N2O2.ClH/c23-17-7-5-15(11-19(17)25)21(29)13-27-9-3-1-2-4-10-28-14-22(30)16-6-8-18(24)20(26)12-16;/h5-8,11-12,21-22,27-30H,1-4,9-10,13-14H2;1H
InChIKeyDCLQPSCMFPWYGW-UHFFFAOYSA-N
XLogP6.23
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.23
H-Bond Donors ≤ 54
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 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride (CID 44537011) is 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride is Cl.OC(CNCCCCCCNCC(O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride?
The InChIKey is DCLQPSCMFPWYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl4N2O2.ClH/c23-17-7-5-15(11-19(17)25)21(29)13-27-9-3-1-2-4-10-28-14-22(30)16-6-8-18(24)20(26)12-16;/h5-8,11-12,21-22,27-30H,1-4,9-10,13-14H2;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride?
1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride has a molecular weight of 530.75 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[6-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]hexylamino]ethanol;hydrochloride is sourced from PubChem (CID 44537011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).