sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate

C19H25BrN2NaO3PS — CID 23715158

IUPACsodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate
SMILESN/C(CSP(=O)([O-])O)=N\CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2.[Na+]
InChIInChI=1S/C19H26BrN2O3PS.Na/c20-16-3-1-15(2-4-16)19-8-13-5-14(9-19)7-18(6-13,11-19)12-22-17(21)10-27-26(23,24)25;/h1-4,13-14H,5-12H2,(H2,21,22)(H2,23,24,25);/q;+1/p-1
InChIKeyYKQNHMMAQZDJQQ-UHFFFAOYSA-M
MW495.36 g/mol
LogP0.84
Rot. Bonds6

About sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate

sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate (PubChem CID 23715158) has the molecular formula C19H25BrN2NaO3PS and a molecular weight of 495.36 g/mol. Its IUPAC name is sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate.

Molecular Properties

Compound Namesodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate
PubChem CID23715158
Molecular FormulaC19H25BrN2NaO3PS
Molecular Weight495.36 g/mol
Exact Mass494.04
IUPAC Namesodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate
SMILESN/C(CSP(=O)([O-])O)=N\CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2.[Na+]
InChIInChI=1S/C19H26BrN2O3PS.Na/c20-16-3-1-15(2-4-16)19-8-13-5-14(9-19)7-18(6-13,11-19)12-22-17(21)10-27-26(23,24)25;/h1-4,13-14H,5-12H2,(H2,21,22)(H2,23,24,25);/q;+1/p-1
InChIKeyYKQNHMMAQZDJQQ-UHFFFAOYSA-M
XLogP0.84
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate?
The IUPAC name of sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate (CID 23715158) is sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate.
What is the SMILES notation for sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate?
The canonical SMILES for sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate is N/C(CSP(=O)([O-])O)=N\CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2.[Na+].
What is the InChIKey of sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate?
The InChIKey is YKQNHMMAQZDJQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26BrN2O3PS.Na/c20-16-3-1-15(2-4-16)19-8-13-5-14(9-19)7-18(6-13,11-19)12-22-17(21)10-27-26(23,24)25;/h1-4,13-14H,5-12H2,(H2,21,22)(H2,23,24,25);/q;+1/p-1.
What are the key properties of sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate?
sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate has a molecular weight of 495.36 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-amino-2-[[3-(4-bromophenyl)-1-adamantyl]methylimino]ethyl]sulfanyl-hydroxyphosphinate is sourced from PubChem (CID 23715158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).