3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium

C45H91NO7S — CID 173095803

IUPAC3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
SMILESCCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)[O-])S(=O)(=O)O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H54N.C20H38O7S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-3-5-7-9-11-13-15-17(18(21)22)20(19(23)24,28(25,26)27)16-14-12-10-8-6-4-2/h5-25H2,1-4H3;17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27)/q+1;/p-1
InChIKeySTCVZEFIPXWPPD-UHFFFAOYSA-M
MW790.29 g/mol
LogP12.08
Rot. Bonds39

About 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium

3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium (PubChem CID 173095803) has the molecular formula C45H91NO7S and a molecular weight of 790.29 g/mol. Its IUPAC name is 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium.

Molecular Properties

Compound Name3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
PubChem CID173095803
Molecular FormulaC45H91NO7S
Molecular Weight790.29 g/mol
Exact Mass789.65
IUPAC Name3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
SMILESCCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)[O-])S(=O)(=O)O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H54N.C20H38O7S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-3-5-7-9-11-13-15-17(18(21)22)20(19(23)24,28(25,26)27)16-14-12-10-8-6-4-2/h5-25H2,1-4H3;17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27)/q+1;/p-1
InChIKeySTCVZEFIPXWPPD-UHFFFAOYSA-M
XLogP12.08
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.29
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
dipotassium;2,3-didecyl-2-sulfopentanedioate
CID 139794804
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
propanoate;triheptyl(methyl)azanium
CID 139992270

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium?
The IUPAC name of 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium (CID 173095803) is 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium.
What is the SMILES notation for 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium?
The canonical SMILES for 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium is CCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)[O-])S(=O)(=O)O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium?
The InChIKey is STCVZEFIPXWPPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.C20H38O7S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-3-5-7-9-11-13-15-17(18(21)22)20(19(23)24,28(25,26)27)16-14-12-10-8-6-4-2/h5-25H2,1-4H3;17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27)/q+1;/p-1.
What are the key properties of 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium?
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium has a molecular weight of 790.29 g/mol, XLogP of 12.08, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium is sourced from PubChem (CID 173095803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).