trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate

C21H28NNa3O6 — CID 70561119

IUPACtrisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H31NO6.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-22-15-13-16(19(23)24)18(21(27)28)17(14-15)20(25)26;;;/h13-14,22H,2-12H2,1H3,(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3
InChIKeyHAVSBGSBAHUAEP-UHFFFAOYSA-K
MW459.43 g/mol
LogP-7.88
Rot. Bonds15

About trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate

trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate (PubChem CID 70561119) has the molecular formula C21H28NNa3O6 and a molecular weight of 459.43 g/mol. Its IUPAC name is trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate
PubChem CID70561119
Molecular FormulaC21H28NNa3O6
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Nametrisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H31NO6.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-22-15-13-16(19(23)24)18(21(27)28)17(14-15)20(25)26;;;/h13-14,22H,2-12H2,1H3,(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3
InChIKeyHAVSBGSBAHUAEP-UHFFFAOYSA-K
XLogP-7.88
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 5-7.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate
CID 70562799
disodium;4-(dodecylamino)phthalate
CID 70562640
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
4-(pentylamino)benzoate
CID 53422656
CID 70563593
CID 70563593
triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate
CID 54533399
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2,6-dimethyl-N-pentadecylpyridin-4-amine
CID 173439602
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290

Frequently Asked Questions

What is the IUPAC name of trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate?
The IUPAC name of trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate (CID 70561119) is trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate is CCCCCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate?
The InChIKey is HAVSBGSBAHUAEP-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H31NO6.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-22-15-13-16(19(23)24)18(21(27)28)17(14-15)20(25)26;;;/h13-14,22H,2-12H2,1H3,(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3.
What are the key properties of trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate?
trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate has a molecular weight of 459.43 g/mol, XLogP of -7.88, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate is sourced from PubChem (CID 70561119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).