2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium

C24H41F9N3O4S+ — CID 102029469

IUPAC2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium
SMILES[NH3+]CCOCCOCCNC(=O)[C@H](CS)NC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F9N3O4S/c25-21(26,22(27,28)23(29,30)24(31,32)33)10-8-6-4-2-1-3-5-7-9-19(37)36-18(17-41)20(38)35-12-14-40-16-15-39-13-11-34/h18,41H,1-17,34H2,(H,35,38)(H,36,37)/p+1/t18-/m0/s1
InChIKeyNXQLISMWGMQJEZ-SFHVURJKSA-O
MW638.66 g/mol
LogP4.16
Rot. Bonds24

About 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium

2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium (PubChem CID 102029469) has the molecular formula C24H41F9N3O4S+ and a molecular weight of 638.66 g/mol. Its IUPAC name is 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium.

Molecular Properties

Compound Name2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium
PubChem CID102029469
Molecular FormulaC24H41F9N3O4S+
Molecular Weight638.66 g/mol
Exact Mass638.27
IUPAC Name2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium
SMILES[NH3+]CCOCCOCCNC(=O)[C@H](CS)NC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F9N3O4S/c25-21(26,22(27,28)23(29,30)24(31,32)33)10-8-6-4-2-1-3-5-7-9-19(37)36-18(17-41)20(38)35-12-14-40-16-15-39-13-11-34/h18,41H,1-17,34H2,(H,35,38)(H,36,37)/p+1/t18-/m0/s1
InChIKeyNXQLISMWGMQJEZ-SFHVURJKSA-O
XLogP4.16
TPSA104.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.66
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium with MolForge

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Related Compounds

N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
CID 167634411
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
CID 166040073
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-sulfanyloctanamide
CID 71381103
4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide
CID 167643583
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
22-[2-[2-[2-[2-[2-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-22-oxodocosanoic acid
CID 169324177
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
N-[2-[2-[2-[3-[2-[2-[2,5-bis[(2-bromoacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]tetradecanamide;ethane
CID 144871745

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium?
The IUPAC name of 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium (CID 102029469) is 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium.
What is the SMILES notation for 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium?
The canonical SMILES for 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium is [NH3+]CCOCCOCCNC(=O)[C@H](CS)NC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium?
The InChIKey is NXQLISMWGMQJEZ-SFHVURJKSA-O. The full InChI is InChI=1S/C24H40F9N3O4S/c25-21(26,22(27,28)23(29,30)24(31,32)33)10-8-6-4-2-1-3-5-7-9-19(37)36-18(17-41)20(38)35-12-14-40-16-15-39-13-11-34/h18,41H,1-17,34H2,(H,35,38)(H,36,37)/p+1/t18-/m0/s1.
What are the key properties of 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium?
2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium has a molecular weight of 638.66 g/mol, XLogP of 4.16, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium is sourced from PubChem (CID 102029469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).