[bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium

C17H24F3N3O3PS+ — CID 173410293

IUPAC[bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
SMILESC=CCN(CC=C)C([PH+]=S)(N(CC=C)CC=C)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N3O3PS/c1-5-9-21(10-6-2)17(27-28,22(11-7-3)12-8-4)23(13-14(24)25)15(26)16(18,19)20/h5-8H,1-4,9-13H2,(H,24,25)/p+1
InChIKeyQCQTVTNUIMHBBH-UHFFFAOYSA-O
MW438.43 g/mol
LogP2.56
Rot. Bonds14

About [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium

[bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium (PubChem CID 173410293) has the molecular formula C17H24F3N3O3PS+ and a molecular weight of 438.43 g/mol. Its IUPAC name is [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
PubChem CID173410293
Molecular FormulaC17H24F3N3O3PS+
Molecular Weight438.43 g/mol
Exact Mass438.12
IUPAC Name[bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
SMILESC=CCN(CC=C)C([PH+]=S)(N(CC=C)CC=C)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N3O3PS/c1-5-9-21(10-6-2)17(27-28,22(11-7-3)12-8-4)23(13-14(24)25)15(26)16(18,19)20/h5-8H,1-4,9-13H2,(H,24,25)/p+1
InChIKeyQCQTVTNUIMHBBH-UHFFFAOYSA-O
XLogP2.56
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[Bis[bis(prop-2-enyl)amino]phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20211503
2-[[Bis[bis(prop-2-enyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53797493
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium
CID 173428596
2-[[Bis(prop-2-enylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53724562
2-[Bis(prop-2-enyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258449
2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276058
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276248
2-[Prop-2-enyl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 79276946
2-[[Methyl(prop-2-enyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81813840
2-[[Ethyl(prop-2-enyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81814419
2-[[Prop-2-enyl(propyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81814674
2-[[2,2-Difluoroethyl(methyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 116316388

Frequently Asked Questions

What is the IUPAC name of [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
The IUPAC name of [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium (CID 173410293) is [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
The canonical SMILES for [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium is C=CCN(CC=C)C([PH+]=S)(N(CC=C)CC=C)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
The InChIKey is QCQTVTNUIMHBBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23F3N3O3PS/c1-5-9-21(10-6-2)17(27-28,22(11-7-3)12-8-4)23(13-14(24)25)15(26)16(18,19)20/h5-8H,1-4,9-13H2,(H,24,25)/p+1.
What are the key properties of [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
[bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium has a molecular weight of 438.43 g/mol, XLogP of 2.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173410293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).