2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride

C66H107Cl2N3O18 — CID 167706151

IUPAC2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.COCCN(CCOC)CC(=O)O.COCCN(CCOC)CC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.COCCN(CCOC)CC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl
InChIInChI=1S/2C22H35NO6.C14H19ClO2.C8H17NO4.ClH/c2*1-16(2)18-8-7-9-19(17(3)4)22(18)29-21(25)15-28-20(24)14-23(10-12-26-5)11-13-27-6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-12-5-3-9(4-6-13-2)7-8(10)11;/h2*7-9,16-17H,10-15H2,1-6H3;5-7,9-10H,8H2,1-4H3;3-7H2,1-2H3,(H,10,11);1H
InChIKeyIOXGROIXAJODPK-UHFFFAOYSA-N
MW1301.49 g/mol
LogP10.12
Rot. Bonds38

About 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride

2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride (PubChem CID 167706151) has the molecular formula C66H107Cl2N3O18 and a molecular weight of 1301.49 g/mol. Its IUPAC name is 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride.

Molecular Properties

Compound Name2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride
PubChem CID167706151
Molecular FormulaC66H107Cl2N3O18
Molecular Weight1301.49 g/mol
Exact Mass1299.69
IUPAC Name2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.COCCN(CCOC)CC(=O)O.COCCN(CCOC)CC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.COCCN(CCOC)CC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl
InChIInChI=1S/2C22H35NO6.C14H19ClO2.C8H17NO4.ClH/c2*1-16(2)18-8-7-9-19(17(3)4)22(18)29-21(25)15-28-20(24)14-23(10-12-26-5)11-13-27-6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-12-5-3-9(4-6-13-2)7-8(10)11;/h2*7-9,16-17H,10-15H2,1-6H3;5-7,9-10H,8H2,1-4H3;3-7H2,1-2H3,(H,10,11);1H
InChIKeyIOXGROIXAJODPK-UHFFFAOYSA-N
XLogP10.12
TPSA233.90 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.49
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride?
The IUPAC name of 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride (CID 167706151) is 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride.
What is the SMILES notation for 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride?
The canonical SMILES for 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCl.COCCN(CCOC)CC(=O)O.COCCN(CCOC)CC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.COCCN(CCOC)CC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl.
What is the InChIKey of 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride?
The InChIKey is IOXGROIXAJODPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H35NO6.C14H19ClO2.C8H17NO4.ClH/c2*1-16(2)18-8-7-9-19(17(3)4)22(18)29-21(25)15-28-20(24)14-23(10-12-26-5)11-13-27-6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-12-5-3-9(4-6-13-2)7-8(10)11;/h2*7-9,16-17H,10-15H2,1-6H3;5-7,9-10H,8H2,1-4H3;3-7H2,1-2H3,(H,10,11);1H.
What are the key properties of 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride?
2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride has a molecular weight of 1301.49 g/mol, XLogP of 10.12, 38 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride is sourced from PubChem (CID 167706151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).