[[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium

C22H24N4O3PS+ — CID 98142382

IUPAC[[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium
SMILESC[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1)[P+](N=S(C)(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N4O3PS/c1-18(23-24-19-14-16-20(17-15-19)26(27)28)30(25-31(2,3)29,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18H,1-3H3/q+1/b24-23+/t18-/m0/s1
InChIKeyRKPLZKZCZNWPNP-FTGFMQHASA-N
MW455.50 g/mol
LogP5.34
Rot. Bonds7

About [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium

[[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium (PubChem CID 98142382) has the molecular formula C22H24N4O3PS+ and a molecular weight of 455.50 g/mol. Its IUPAC name is [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium.

Molecular Properties

Compound Name[[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium
PubChem CID98142382
Molecular FormulaC22H24N4O3PS+
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name[[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium
SMILESC[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1)[P+](N=S(C)(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N4O3PS/c1-18(23-24-19-14-16-20(17-15-19)26(27)28)30(25-31(2,3)29,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18H,1-3H3/q+1/b24-23+/t18-/m0/s1
InChIKeyRKPLZKZCZNWPNP-FTGFMQHASA-N
XLogP5.34
TPSA97.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-phenyldiazene
CID 17222
2-[(4-nitrophenyl)diazenyl]propanoic acid
CID 91000303
dimethyl-(4-nitrophenyl)-phenylphosphanium
CID 140606508
methyl-(4-nitrophenyl)diazene
CID 20760343
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
(4-nitrophenyl)-[(R)-phenoxy(phenyl)methyl]diazene
CID 7088618
(4-nitrophenyl)-triphenylphosphanium chloride
CID 19371264
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
dimethyldiazene;methanesulfonic acid;nitrobenzene
CID 175242029
methane;nitrobenzene;sulfuryl dichloride
CID 174890288
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
dithiophen-2-ylmethyl-(4-nitrophenyl)diazene
CID 90915578

Frequently Asked Questions

What is the IUPAC name of [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium?
The IUPAC name of [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium (CID 98142382) is [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium.
What is the SMILES notation for [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium?
The canonical SMILES for [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium is C[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1)[P+](N=S(C)(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium?
The InChIKey is RKPLZKZCZNWPNP-FTGFMQHASA-N. The full InChI is InChI=1S/C22H24N4O3PS/c1-18(23-24-19-14-16-20(17-15-19)26(27)28)30(25-31(2,3)29,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18H,1-3H3/q+1/b24-23+/t18-/m0/s1.
What are the key properties of [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium?
[[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium has a molecular weight of 455.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[dimethyl(oxo)-λ6-sulfanylidene]amino]-[(1S)-1-[(4-nitrophenyl)diazenyl]ethyl]-diphenylphosphanium is sourced from PubChem (CID 98142382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).