bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium

C42H54Cl2N2O5P+ — CID 69008899

IUPACbis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium
SMILESCCCc1cccc(Oc2ccc(CCC[C@@](C)(N)CO[P+](=O)OC[C@](C)(N)CCCc3ccc(Oc4cccc(CCC)c4)cc3Cl)c(Cl)c2)c1
InChIInChI=1S/C42H54Cl2N2O5P/c1-5-11-31-13-7-17-35(25-31)50-37-21-19-33(39(43)27-37)15-9-23-41(3,45)29-48-52(47)49-30-42(4,46)24-10-16-34-20-22-38(28-40(34)44)51-36-18-8-14-32(26-36)12-6-2/h7-8,13-14,17-22,25-28H,5-6,9-12,15-16,23-24,29-30,45-46H2,1-4H3/q+1/t41-,42-/m1/s1
InChIKeyGZSCAZMRXWWPHP-NCRNUEESSA-N
MW768.78 g/mol
LogP11.95
Rot. Bonds22

About bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium

bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium (PubChem CID 69008899) has the molecular formula C42H54Cl2N2O5P+ and a molecular weight of 768.78 g/mol. Its IUPAC name is bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium
PubChem CID69008899
Molecular FormulaC42H54Cl2N2O5P+
Molecular Weight768.78 g/mol
Exact Mass767.31
IUPAC Namebis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium
SMILESCCCc1cccc(Oc2ccc(CCC[C@@](C)(N)CO[P+](=O)OC[C@](C)(N)CCCc3ccc(Oc4cccc(CCC)c4)cc3Cl)c(Cl)c2)c1
InChIInChI=1S/C42H54Cl2N2O5P/c1-5-11-31-13-7-17-35(25-31)50-37-21-19-33(39(43)27-37)15-9-23-41(3,45)29-48-52(47)49-30-42(4,46)24-10-16-34-20-22-38(28-40(34)44)51-36-18-8-14-32(26-36)12-6-2/h7-8,13-14,17-22,25-28H,5-6,9-12,15-16,23-24,29-30,45-46H2,1-4H3/q+1/t41-,42-/m1/s1
InChIKeyGZSCAZMRXWWPHP-NCRNUEESSA-N
XLogP11.95
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.78
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
CID 68588137
2-chloro-4-(3-propylphenoxy)benzaldehyde
CID 58022595
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
2-chloro-1-(chloromethyl)-4-(3-ethylphenoxy)benzene
CID 114064490
2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
CID 10118339
[2-chloro-4-(3-ethylphenoxy)phenyl]methanol
CID 114064321
1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247
1-fluoro-4-(3-propylphenoxy)benzene
CID 54416846
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium?
The IUPAC name of bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium (CID 69008899) is bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium.
What is the SMILES notation for bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium?
The canonical SMILES for bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium is CCCc1cccc(Oc2ccc(CCC[C@@](C)(N)CO[P+](=O)OC[C@](C)(N)CCCc3ccc(Oc4cccc(CCC)c4)cc3Cl)c(Cl)c2)c1.
What is the InChIKey of bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium?
The InChIKey is GZSCAZMRXWWPHP-NCRNUEESSA-N. The full InChI is InChI=1S/C42H54Cl2N2O5P/c1-5-11-31-13-7-17-35(25-31)50-37-21-19-33(39(43)27-37)15-9-23-41(3,45)29-48-52(47)49-30-42(4,46)24-10-16-34-20-22-38(28-40(34)44)51-36-18-8-14-32(26-36)12-6-2/h7-8,13-14,17-22,25-28H,5-6,9-12,15-16,23-24,29-30,45-46H2,1-4H3/q+1/t41-,42-/m1/s1.
What are the key properties of bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium?
bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium has a molecular weight of 768.78 g/mol, XLogP of 11.95, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium is sourced from PubChem (CID 69008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).