[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride

C26H32Cl2N2O4 — CID 10505786

IUPAC[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride
SMILESCOC(=O)c1cc(OC[C@@H]([NH3+])Cc2ccccc2)cc(OC[C@@H]([NH3+])Cc2ccccc2)c1.[Cl-].[Cl-]
InChIInChI=1S/C26H30N2O4.2ClH/c1-30-26(29)21-14-24(31-17-22(27)12-19-8-4-2-5-9-19)16-25(15-21)32-18-23(28)13-20-10-6-3-7-11-20;;/h2-11,14-16,22-23H,12-13,17-18,27-28H2,1H3;2*1H/t22-,23-;;/m0../s1
InChIKeyQQFFUKBCBDSLEA-YPSJUKSRSA-N
MW507.46 g/mol
LogP-4.05
Rot. Bonds11

About [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride

[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride (PubChem CID 10505786) has the molecular formula C26H32Cl2N2O4 and a molecular weight of 507.46 g/mol. Its IUPAC name is [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride.

Molecular Properties

Compound Name[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride
PubChem CID10505786
Molecular FormulaC26H32Cl2N2O4
Molecular Weight507.46 g/mol
Exact Mass506.17
IUPAC Name[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride
SMILESCOC(=O)c1cc(OC[C@@H]([NH3+])Cc2ccccc2)cc(OC[C@@H]([NH3+])Cc2ccccc2)c1.[Cl-].[Cl-]
InChIInChI=1S/C26H30N2O4.2ClH/c1-30-26(29)21-14-24(31-17-22(27)12-19-8-4-2-5-9-19)16-25(15-21)32-18-23(28)13-20-10-6-3-7-11-20;;/h2-11,14-16,22-23H,12-13,17-18,27-28H2,1H3;2*1H/t22-,23-;;/m0../s1
InChIKeyQQFFUKBCBDSLEA-YPSJUKSRSA-N
XLogP-4.05
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 5-4.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride?
The IUPAC name of [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride (CID 10505786) is [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride.
What is the SMILES notation for [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride?
The canonical SMILES for [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride is COC(=O)c1cc(OC[C@@H]([NH3+])Cc2ccccc2)cc(OC[C@@H]([NH3+])Cc2ccccc2)c1.[Cl-].[Cl-].
What is the InChIKey of [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride?
The InChIKey is QQFFUKBCBDSLEA-YPSJUKSRSA-N. The full InChI is InChI=1S/C26H30N2O4.2ClH/c1-30-26(29)21-14-24(31-17-22(27)12-19-8-4-2-5-9-19)16-25(15-21)32-18-23(28)13-20-10-6-3-7-11-20;;/h2-11,14-16,22-23H,12-13,17-18,27-28H2,1H3;2*1H/t22-,23-;;/m0../s1.
What are the key properties of [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride?
[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride has a molecular weight of 507.46 g/mol, XLogP of -4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride is sourced from PubChem (CID 10505786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).