sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid

C20H44NNaO7S — CID 161230992

IUPACsodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
SMILESCCCCCCCC.N.O=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]C(CC)CCCC.[Na+]
InChIInChI=1S/C8H17.C8H18.C4H6O7S.H3N.Na/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;;/h8H,3-7H2,1-2H3;3-8H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H3;/q-1;;;;+1
InChIKeyQZWVNGNKSHIKED-UHFFFAOYSA-N
MW465.63 g/mol
LogP2.37
Rot. Bonds13

About sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid

sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid (PubChem CID 161230992) has the molecular formula C20H44NNaO7S and a molecular weight of 465.63 g/mol. Its IUPAC name is sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid.

Molecular Properties

Compound Namesodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
PubChem CID161230992
Molecular FormulaC20H44NNaO7S
Molecular Weight465.63 g/mol
Exact Mass465.27
IUPAC Namesodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
SMILESCCCCCCCC.N.O=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]C(CC)CCCC.[Na+]
InChIInChI=1S/C8H17.C8H18.C4H6O7S.H3N.Na/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;;/h8H,3-7H2,1-2H3;3-8H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H3;/q-1;;;;+1
InChIKeyQZWVNGNKSHIKED-UHFFFAOYSA-N
XLogP2.37
TPSA163.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
sodium;1-ethoxydodecane;2-sulfobutanedioic acid
CID 122611329
dodecanamide;2-sulfobutanedioic acid
CID 22635291
sodium;5-ethylnonane;2-sulfobutanedioic acid
CID 157434710
2-sulfohexanoic acid
CID 71380963
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
potassium;1-ethoxynonane;2-sulfobutanedioic acid
CID 122611023
potassium;1-propoxyhexane;2-sulfobutanedioic acid
CID 122610897

Frequently Asked Questions

What is the IUPAC name of sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid?
The IUPAC name of sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid (CID 161230992) is sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid.
What is the SMILES notation for sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid?
The canonical SMILES for sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid is CCCCCCCC.N.O=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]C(CC)CCCC.[Na+].
What is the InChIKey of sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid?
The InChIKey is QZWVNGNKSHIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17.C8H18.C4H6O7S.H3N.Na/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;;/h8H,3-7H2,1-2H3;3-8H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H3;/q-1;;;;+1.
What are the key properties of sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid?
sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid has a molecular weight of 465.63 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid is sourced from PubChem (CID 161230992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).