tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate

C20H31NNa4O10S — CID 173344384

IUPACtetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate
SMILESCCCCCCCCCCCCN(C(=O)CC(C(=O)[O-])S(=O)(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H35NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-21(15(19(25)26)13-18(23)24)17(22)14-16(20(27)28)32(29,30)31;;;;/h15-16H,2-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30,31);;;;/q;4*+1/p-4
InChIKeyVNBVLBVNIPJWNC-UHFFFAOYSA-J
MW569.49 g/mol
LogP-13.94
Rot. Bonds19

About tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate

tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate (PubChem CID 173344384) has the molecular formula C20H31NNa4O10S and a molecular weight of 569.49 g/mol. Its IUPAC name is tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate.

Molecular Properties

Compound Nametetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate
PubChem CID173344384
Molecular FormulaC20H31NNa4O10S
Molecular Weight569.49 g/mol
Exact Mass569.13
IUPAC Nametetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate
SMILESCCCCCCCCCCCCN(C(=O)CC(C(=O)[O-])S(=O)(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H35NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-21(15(19(25)26)13-18(23)24)17(22)14-16(20(27)28)32(29,30)31;;;;/h15-16H,2-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30,31);;;;/q;4*+1/p-4
InChIKeyVNBVLBVNIPJWNC-UHFFFAOYSA-J
XLogP-13.94
TPSA197.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 5-13.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate
CID 58582285
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
trisodium;methanamine;2-sulfonatobutanedioate
CID 172858527
lithium 2-(dihexadecylamino)butanoate
CID 101313925
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
sodium 2-[di(nonyl)amino]butanoate
CID 101313824
potassium;sodium;3-sulfonatotetradecanoate
CID 174573744
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
sodium 2-(didecylamino)heptanoate
CID 101314811
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate?
The IUPAC name of tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate (CID 173344384) is tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate.
What is the SMILES notation for tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate?
The canonical SMILES for tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate is CCCCCCCCCCCCN(C(=O)CC(C(=O)[O-])S(=O)(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate?
The InChIKey is VNBVLBVNIPJWNC-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H35NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-21(15(19(25)26)13-18(23)24)17(22)14-16(20(27)28)32(29,30)31;;;;/h15-16H,2-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30,31);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate?
tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate has a molecular weight of 569.49 g/mol, XLogP of -13.94, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate is sourced from PubChem (CID 173344384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).