disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate

C20H34Na2O7S — CID 88843087

IUPACdisodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
SMILESCCCCCCCCCCCC/C(C(=O)[O-])=C(\CCCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H36O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(21)22)18(20(23)24)15-12-13-16-28(25,26)27;;/h2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;2*+1/p-2/b18-17-;;
InChIKeyNBESSXUKALRXJS-NSGFTINJSA-L
MW464.53 g/mol
LogP-3.84
Rot. Bonds18

About disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate

disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate (PubChem CID 88843087) has the molecular formula C20H34Na2O7S and a molecular weight of 464.53 g/mol. Its IUPAC name is disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
PubChem CID88843087
Molecular FormulaC20H34Na2O7S
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Namedisodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
SMILESCCCCCCCCCCCC/C(C(=O)[O-])=C(\CCCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H36O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(21)22)18(20(23)24)15-12-13-16-28(25,26)27;;/h2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;2*+1/p-2/b18-17-;;
InChIKeyNBESSXUKALRXJS-NSGFTINJSA-L
XLogP-3.84
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 5-3.84
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-(3-sulfopropyl)but-2-enedioate
CID 88502480
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
CID 173462339
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
decane-1-sulfonic acid
CID 157391186
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
decane-1-sulfonic acid;silver
CID 72587294
azanium octadecane-1-sulfonic acid
CID 20560144
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate?
The IUPAC name of disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate (CID 88843087) is disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate?
The canonical SMILES for disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate is CCCCCCCCCCCC/C(C(=O)[O-])=C(\CCCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate?
The InChIKey is NBESSXUKALRXJS-NSGFTINJSA-L. The full InChI is InChI=1S/C20H36O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(21)22)18(20(23)24)15-12-13-16-28(25,26)27;;/h2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;2*+1/p-2/b18-17-;;.
What are the key properties of disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate?
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate has a molecular weight of 464.53 g/mol, XLogP of -3.84, 18 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-(4-sulfobutyl)but-2-enedioate is sourced from PubChem (CID 88843087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).