potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride

C38H75KO7S — CID 173155049

IUPACpotassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)(C(CCCCCCCCCCCCCCCC)C(=O)O)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C38H74O7S.K.H/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(37(41)42,46(43,44)45)35(36(39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;;/h35H,3-34H2,1-2H3,(H,39,40)(H,41,42)(H,43,44,45);;/q;+1;-1
InChIKeyYZNBVHXCQJPKBR-UHFFFAOYSA-N
MW715.18 g/mol
LogP9.04
Rot. Bonds36

About potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride

potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride (PubChem CID 173155049) has the molecular formula C38H75KO7S and a molecular weight of 715.18 g/mol. Its IUPAC name is potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride.

Molecular Properties

Compound Namepotassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
PubChem CID173155049
Molecular FormulaC38H75KO7S
Molecular Weight715.18 g/mol
Exact Mass714.49
IUPAC Namepotassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)(C(CCCCCCCCCCCCCCCC)C(=O)O)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C38H74O7S.K.H/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(37(41)42,46(43,44)45)35(36(39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;;/h35H,3-34H2,1-2H3,(H,39,40)(H,41,42)(H,43,44,45);;/q;+1;-1
InChIKeyYZNBVHXCQJPKBR-UHFFFAOYSA-N
XLogP9.04
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.18
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
2-sulfo-2-(1-sulfoethyl)octadecanoic acid
CID 173114289
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
CID 139728429
dipotassium;2,3-didecyl-2-sulfopentanedioate
CID 139794804
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742

Frequently Asked Questions

What is the IUPAC name of potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride?
The IUPAC name of potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride (CID 173155049) is potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride.
What is the SMILES notation for potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride?
The canonical SMILES for potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride is CCCCCCCCCCCCCCCCCCC(C(=O)O)(C(CCCCCCCCCCCCCCCC)C(=O)O)S(=O)(=O)O.[H-].[K+].
What is the InChIKey of potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride?
The InChIKey is YZNBVHXCQJPKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O7S.K.H/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(37(41)42,46(43,44)45)35(36(39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;;/h35H,3-34H2,1-2H3,(H,39,40)(H,41,42)(H,43,44,45);;/q;+1;-1.
What are the key properties of potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride?
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride has a molecular weight of 715.18 g/mol, XLogP of 9.04, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride is sourced from PubChem (CID 173155049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).