lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate

C22H29LiN3O7P — CID 23671011

IUPAClithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate
SMILESCCOP(=O)([O-])COc1ccc(C[C@@H](C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1.[Li+]
InChIInChI=1S/C22H30N3O7P.Li/c1-3-32-33(28,29)14-31-18-9-7-16(8-10-18)11-15(2)23-12-17(26)13-30-20-6-4-5-19-21(20)25-22(27)24-19;/h4-10,15,17,23,26H,3,11-14H2,1-2H3,(H,28,29)(H2,24,25,27);/q;+1/p-1/t15-,17+;/m1./s1
InChIKeyQCGVTZRGRJCHKC-KALLACGZSA-M
MW485.40 g/mol
LogP-1.25
Rot. Bonds13

About lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate

lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate (PubChem CID 23671011) has the molecular formula C22H29LiN3O7P and a molecular weight of 485.40 g/mol. Its IUPAC name is lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate.

Molecular Properties

Compound Namelithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate
PubChem CID23671011
Molecular FormulaC22H29LiN3O7P
Molecular Weight485.40 g/mol
Exact Mass485.19
IUPAC Namelithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate
SMILESCCOP(=O)([O-])COc1ccc(C[C@@H](C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1.[Li+]
InChIInChI=1S/C22H30N3O7P.Li/c1-3-32-33(28,29)14-31-18-9-7-16(8-10-18)11-15(2)23-12-17(26)13-30-20-6-4-5-19-21(20)25-22(27)24-19;/h4-10,15,17,23,26H,3,11-14H2,1-2H3,(H,28,29)(H2,24,25,27);/q;+1/p-1/t15-,17+;/m1./s1
InChIKeyQCGVTZRGRJCHKC-KALLACGZSA-M
XLogP-1.25
TPSA148.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate?
The IUPAC name of lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate (CID 23671011) is lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate.
What is the SMILES notation for lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate?
The canonical SMILES for lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate is CCOP(=O)([O-])COc1ccc(C[C@@H](C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1.[Li+].
What is the InChIKey of lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate?
The InChIKey is QCGVTZRGRJCHKC-KALLACGZSA-M. The full InChI is InChI=1S/C22H30N3O7P.Li/c1-3-32-33(28,29)14-31-18-9-7-16(8-10-18)11-15(2)23-12-17(26)13-30-20-6-4-5-19-21(20)25-22(27)24-19;/h4-10,15,17,23,26H,3,11-14H2,1-2H3,(H,28,29)(H2,24,25,27);/q;+1/p-1/t15-,17+;/m1./s1.
What are the key properties of lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate?
lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate has a molecular weight of 485.40 g/mol, XLogP of -1.25, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate is sourced from PubChem (CID 23671011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).