CID 162132264

C16H16F18N2NaO6S — CID 162132264

IUPAC—
SMILESCCCN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N[C@@H](CCC(=O)O)C(=O)O.[Na]
InChIInChI=1S/C11H7F18NO2S.C5H9NO4.Na/c1-2-3-30(29)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8;/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/t;3-;/m.0./s1
InChIKeyXIMQSMUJLRAZRU-RJXKWAGSSA-N
MW729.33 g/mol
LogP4.76
Rot. Bonds14

About CID 162132264

CID 162132264 (PubChem CID 162132264) has the molecular formula C16H16F18N2NaO6S and a molecular weight of 729.33 g/mol.

Molecular Properties

Compound NameCID 162132264
PubChem CID162132264
Molecular FormulaC16H16F18N2NaO6S
Molecular Weight729.33 g/mol
Exact Mass729.03
IUPAC Name—
SMILESCCCN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N[C@@H](CCC(=O)O)C(=O)O.[Na]
InChIInChI=1S/C11H7F18NO2S.C5H9NO4.Na/c1-2-3-30(29)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8;/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/t;3-;/m.0./s1
InChIKeyXIMQSMUJLRAZRU-RJXKWAGSSA-N
XLogP4.76
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.33
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
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(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
CID 139595650
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethanesulfonic acid
CID 165364293
2-aminopentanedioic acid;propyl thiohypofluorite
CID 143896188
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476

Frequently Asked Questions

What is the IUPAC name of CID 162132264?
The IUPAC name of CID 162132264 (CID 162132264) is not available.
What is the SMILES notation for CID 162132264?
The canonical SMILES for CID 162132264 is CCCN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N[C@@H](CCC(=O)O)C(=O)O.[Na].
What is the InChIKey of CID 162132264?
The InChIKey is XIMQSMUJLRAZRU-RJXKWAGSSA-N. The full InChI is InChI=1S/C11H7F18NO2S.C5H9NO4.Na/c1-2-3-30(29)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8;/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/t;3-;/m.0./s1.
What are the key properties of CID 162132264?
CID 162132264 has a molecular weight of 729.33 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162132264 is sourced from PubChem (CID 162132264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).