1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid

C40H79NO6S — CID 162507978

IUPAC1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C40H79NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-39(42)37-38(48(44,45)46)40(43)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,42)(H,44,45,46)
InChIKeyRJXVTRZWQJPOSN-UHFFFAOYSA-N
MW702.14 g/mol
LogP11.82
Rot. Bonds38

About 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid

1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 162507978) has the molecular formula C40H79NO6S and a molecular weight of 702.14 g/mol. Its IUPAC name is 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
PubChem CID162507978
Molecular FormulaC40H79NO6S
Molecular Weight702.14 g/mol
Exact Mass701.56
IUPAC Name1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C40H79NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-39(42)37-38(48(44,45)46)40(43)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,42)(H,44,45,46)
InChIKeyRJXVTRZWQJPOSN-UHFFFAOYSA-N
XLogP11.82
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.14
LogP ≤ 511.82
H-Bond Donors ≤ 52
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

CID 158700486
CID 158700486
CID 87803052
CID 87803052
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252

Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid (CID 162507978) is 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is RJXVTRZWQJPOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-39(42)37-38(48(44,45)46)40(43)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,42)(H,44,45,46).
What are the key properties of 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid?
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 702.14 g/mol, XLogP of 11.82, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 162507978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).