6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride

C29H36Cl2NO4PS — CID 131727194

IUPAC6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
SMILESCCOP(=O)(C=CC(N)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)OCC.Cl
InChIInChI=1S/C29H35ClNO4PS.ClH/c1-3-34-36(32,35-4-2)19-18-25(31)13-8-12-24-16-17-28(21-29(24)30)37-27-15-9-14-26(20-27)33-22-23-10-6-5-7-11-23;/h5-7,9-11,14-21,25H,3-4,8,12-13,22,31H2,1-2H3;1H
InChIKeyZWGKRCBAGLBJBV-UHFFFAOYSA-N
MW596.56 g/mol
LogP8.92
Rot. Bonds15

About 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride

6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride (PubChem CID 131727194) has the molecular formula C29H36Cl2NO4PS and a molecular weight of 596.56 g/mol. Its IUPAC name is 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride.

Molecular Properties

Compound Name6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
PubChem CID131727194
Molecular FormulaC29H36Cl2NO4PS
Molecular Weight596.56 g/mol
Exact Mass595.15
IUPAC Name6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
SMILESCCOP(=O)(C=CC(N)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)OCC.Cl
InChIInChI=1S/C29H35ClNO4PS.ClH/c1-3-34-36(32,35-4-2)19-18-25(31)13-8-12-24-16-17-28(21-29(24)30)37-27-15-9-14-26(20-27)33-22-23-10-6-5-7-11-23;/h5-7,9-11,14-21,25H,3-4,8,12-13,22,31H2,1-2H3;1H
InChIKeyZWGKRCBAGLBJBV-UHFFFAOYSA-N
XLogP8.92
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
CID 59383841
5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
CID 59383843
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride?
The IUPAC name of 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride (CID 131727194) is 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride.
What is the SMILES notation for 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride?
The canonical SMILES for 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride is CCOP(=O)(C=CC(N)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)OCC.Cl.
What is the InChIKey of 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride?
The InChIKey is ZWGKRCBAGLBJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClNO4PS.ClH/c1-3-34-36(32,35-4-2)19-18-25(31)13-8-12-24-16-17-28(21-29(24)30)37-27-15-9-14-26(20-27)33-22-23-10-6-5-7-11-23;/h5-7,9-11,14-21,25H,3-4,8,12-13,22,31H2,1-2H3;1H.
What are the key properties of 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride?
6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride has a molecular weight of 596.56 g/mol, XLogP of 8.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride is sourced from PubChem (CID 131727194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).