N-octyloctan-1-amine;2-sulfobutanedioic acid

C20H41NO7S — CID 87358391

IUPACN-octyloctan-1-amine;2-sulfobutanedioic acid
SMILESCCCCCCCCNCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C16H35N.C4H6O7S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11/h17H,3-16H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyKSRDWNUZKKAWCA-UHFFFAOYSA-N
MW439.62 g/mol
LogP4.10
Rot. Bonds18

About N-octyloctan-1-amine;2-sulfobutanedioic acid

N-octyloctan-1-amine;2-sulfobutanedioic acid (PubChem CID 87358391) has the molecular formula C20H41NO7S and a molecular weight of 439.62 g/mol. Its IUPAC name is N-octyloctan-1-amine;2-sulfobutanedioic acid.

Molecular Properties

Compound NameN-octyloctan-1-amine;2-sulfobutanedioic acid
PubChem CID87358391
Molecular FormulaC20H41NO7S
Molecular Weight439.62 g/mol
Exact Mass439.26
IUPAC NameN-octyloctan-1-amine;2-sulfobutanedioic acid
SMILESCCCCCCCCNCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C16H35N.C4H6O7S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11/h17H,3-16H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyKSRDWNUZKKAWCA-UHFFFAOYSA-N
XLogP4.10
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 158468828
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CID 170853916
CID 170853916
dodecanamide;2-sulfobutanedioic acid
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sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
CID 161230992
potassium;1-ethoxynonane;2-sulfobutanedioic acid
CID 122611023
potassium;1-propoxyhexane;2-sulfobutanedioic acid
CID 122610897
sodium;1-ethoxydodecane;2-sulfobutanedioic acid
CID 122611329
2-sulfobutanedioic acid;hydrate
CID 87187855
calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874

Frequently Asked Questions

What is the IUPAC name of N-octyloctan-1-amine;2-sulfobutanedioic acid?
The IUPAC name of N-octyloctan-1-amine;2-sulfobutanedioic acid (CID 87358391) is N-octyloctan-1-amine;2-sulfobutanedioic acid.
What is the SMILES notation for N-octyloctan-1-amine;2-sulfobutanedioic acid?
The canonical SMILES for N-octyloctan-1-amine;2-sulfobutanedioic acid is CCCCCCCCNCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of N-octyloctan-1-amine;2-sulfobutanedioic acid?
The InChIKey is KSRDWNUZKKAWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C4H6O7S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11/h17H,3-16H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11).
What are the key properties of N-octyloctan-1-amine;2-sulfobutanedioic acid?
N-octyloctan-1-amine;2-sulfobutanedioic acid has a molecular weight of 439.62 g/mol, XLogP of 4.10, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyloctan-1-amine;2-sulfobutanedioic acid is sourced from PubChem (CID 87358391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).