sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)

C26H49NaO14S — CID 175543397

IUPACsodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)
SMILESC=C(CC(=O)O)C(=O)O.C=C(CC(=O)O)C(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.OCCCCO.[H-].[Na+]
InChIInChI=1S/C12H26O4S.2C5H6O4.C4H10O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-3(5(8)9)2-4(6)7;5-3-1-2-4-6;;/h2-12H2,1H3,(H,13,14,15);2*1-2H2,(H,6,7)(H,8,9);5-6H,1-4H2;;/q;;;;+1;-1
InChIKeyZNGVIBPQEMBHHX-UHFFFAOYSA-N
MW640.72 g/mol
LogP0.80
Rot. Bonds21

About sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)

sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid) (PubChem CID 175543397) has the molecular formula C26H49NaO14S and a molecular weight of 640.72 g/mol. Its IUPAC name is sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid).

Molecular Properties

Compound Namesodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)
PubChem CID175543397
Molecular FormulaC26H49NaO14S
Molecular Weight640.72 g/mol
Exact Mass640.27
IUPAC Namesodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)
SMILESC=C(CC(=O)O)C(=O)O.C=C(CC(=O)O)C(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.OCCCCO.[H-].[Na+]
InChIInChI=1S/C12H26O4S.2C5H6O4.C4H10O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-3(5(8)9)2-4(6)7;5-3-1-2-4-6;;/h2-12H2,1H3,(H,13,14,15);2*1-2H2,(H,6,7)(H,8,9);5-6H,1-4H2;;/q;;;;+1;-1
InChIKeyZNGVIBPQEMBHHX-UHFFFAOYSA-N
XLogP0.80
TPSA253.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecan-1-ol;2-methylidenebutanedioic acid
CID 174634850
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
CID 174338183
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374

Frequently Asked Questions

What is the IUPAC name of sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)?
The IUPAC name of sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid) (CID 175543397) is sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid).
What is the SMILES notation for sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)?
The canonical SMILES for sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid) is C=C(CC(=O)O)C(=O)O.C=C(CC(=O)O)C(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.OCCCCO.[H-].[Na+].
What is the InChIKey of sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)?
The InChIKey is ZNGVIBPQEMBHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.2C5H6O4.C4H10O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-3(5(8)9)2-4(6)7;5-3-1-2-4-6;;/h2-12H2,1H3,(H,13,14,15);2*1-2H2,(H,6,7)(H,8,9);5-6H,1-4H2;;/q;;;;+1;-1.
What are the key properties of sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)?
sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid) has a molecular weight of 640.72 g/mol, XLogP of 0.80, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid) is sourced from PubChem (CID 175543397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).