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

C26H43NNa4O10S — CID 58582285

IUPACtetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CC(C(=O)[O-])S(=O)(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4
InChIKeyXZPMQCKVOWVETG-UHFFFAOYSA-J
MW653.65 g/mol
LogP-11.60
Rot. Bonds25

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

tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate (PubChem CID 58582285) has the molecular formula C26H43NNa4O10S and a molecular weight of 653.65 g/mol. Its IUPAC name is tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate.

Molecular Properties

Compound Nametetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate
PubChem CID58582285
Molecular FormulaC26H43NNa4O10S
Molecular Weight653.65 g/mol
Exact Mass653.22
IUPAC Nametetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CC(C(=O)[O-])S(=O)(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4
InChIKeyXZPMQCKVOWVETG-UHFFFAOYSA-J
XLogP-11.60
TPSA197.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.65
LogP ≤ 5-11.60
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'}

Analyze tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate?
The IUPAC name of tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate (CID 58582285) is tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate.
What is the SMILES notation for tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate?
The canonical SMILES for tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate is CCCCCCCCCCCCCCCCCCN(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)-octadecylamino]butanedioate?
The InChIKey is XZPMQCKVOWVETG-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate?
tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate has a molecular weight of 653.65 g/mol, XLogP of -11.60, 25 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)-octadecylamino]butanedioate is sourced from PubChem (CID 58582285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).