disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate

C19H32Na2O7S — CID 88502480

IUPACdisodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
SMILESCCCCCCCCCCCC/C(C(=O)[O-])=C(\CCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C19H34O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-16(18(20)21)17(19(22)23)14-12-15-27(24,25)26;;/h2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/b17-16-;;
InChIKeyRCQBWHQIWADBJM-LSSNYKSTSA-L
MW450.51 g/mol
LogP-4.23
Rot. Bonds17

About disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate

disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate (PubChem CID 88502480) has the molecular formula C19H32Na2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
PubChem CID88502480
Molecular FormulaC19H32Na2O7S
Molecular Weight450.51 g/mol
Exact Mass450.17
IUPAC Namedisodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
SMILESCCCCCCCCCCCC/C(C(=O)[O-])=C(\CCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C19H34O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-16(18(20)21)17(19(22)23)14-12-15-27(24,25)26;;/h2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/b17-16-;;
InChIKeyRCQBWHQIWADBJM-LSSNYKSTSA-L
XLogP-4.23
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 5-4.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate
CID 173461819
2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
CID 173462339
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
sodium 2-(3-sulfopropylidene)octanoate
CID 173461864
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
potassium;2-aminoethanesulfonic acid;dodecanoate
CID 87320369
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
decane-1-sulfonic acid
CID 157391186
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
CID 71508382

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate?
The IUPAC name of disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate (CID 88502480) is disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate?
The canonical SMILES for disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate is CCCCCCCCCCCC/C(C(=O)[O-])=C(\CCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate?
The InChIKey is RCQBWHQIWADBJM-LSSNYKSTSA-L. The full InChI is InChI=1S/C19H34O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-16(18(20)21)17(19(22)23)14-12-15-27(24,25)26;;/h2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/b17-16-;;.
What are the key properties of disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate?
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate has a molecular weight of 450.51 g/mol, XLogP of -4.23, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate is sourced from PubChem (CID 88502480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).