sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate

C22H34NNaO6S — CID 21129186

IUPACsodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
SMILESCCCCCCCC(=O)N(C)CCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H35NO6S.Na/c1-3-4-5-6-9-12-21(24)23(2)18-11-8-7-10-13-22(25)29-19-14-16-20(17-15-19)30(26,27)28;/h14-17H,3-13,18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyHHNXQWYKAJKZQV-UHFFFAOYSA-M
MW463.57 g/mol
LogP1.27
Rot. Bonds15

About sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate

sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate (PubChem CID 21129186) has the molecular formula C22H34NNaO6S and a molecular weight of 463.57 g/mol. Its IUPAC name is sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
PubChem CID21129186
Molecular FormulaC22H34NNaO6S
Molecular Weight463.57 g/mol
Exact Mass463.20
IUPAC Namesodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
SMILESCCCCCCCC(=O)N(C)CCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H35NO6S.Na/c1-3-4-5-6-9-12-21(24)23(2)18-11-8-7-10-13-22(25)29-19-14-16-20(17-15-19)30(26,27)28;/h14-17H,3-13,18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyHHNXQWYKAJKZQV-UHFFFAOYSA-M
XLogP1.27
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate 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

4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
CID 21129187
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexanoyloxybenzenesulfonic acid
CID 12010409
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825

Frequently Asked Questions

What is the IUPAC name of sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate?
The IUPAC name of sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate (CID 21129186) is sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate.
What is the SMILES notation for sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate?
The canonical SMILES for sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate is CCCCCCCC(=O)N(C)CCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate?
The InChIKey is HHNXQWYKAJKZQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35NO6S.Na/c1-3-4-5-6-9-12-21(24)23(2)18-11-8-7-10-13-22(25)29-19-14-16-20(17-15-19)30(26,27)28;/h14-17H,3-13,18H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate?
sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate has a molecular weight of 463.57 g/mol, XLogP of 1.27, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate is sourced from PubChem (CID 21129186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).