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

C18H22NNa3O6 — CID 70562799

IUPACtrisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H25NO6.3Na/c1-2-3-4-5-6-7-8-9-19-12-10-13(16(20)21)15(18(24)25)14(11-12)17(22)23;;;/h10-11,19H,2-9H2,1H3,(H,20,21)(H,22,23)(H,24,25);;;/q;3*+1/p-3
InChIKeyHAEUGSHJXJTMHQ-UHFFFAOYSA-K
MW417.35 g/mol
LogP-9.05
Rot. Bonds12

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

trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate (PubChem CID 70562799) has the molecular formula C18H22NNa3O6 and a molecular weight of 417.35 g/mol. Its IUPAC name is trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate
PubChem CID70562799
Molecular FormulaC18H22NNa3O6
Molecular Weight417.35 g/mol
Exact Mass417.11
IUPAC Nametrisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H25NO6.3Na/c1-2-3-4-5-6-7-8-9-19-12-10-13(16(20)21)15(18(24)25)14(11-12)17(22)23;;;/h10-11,19H,2-9H2,1H3,(H,20,21)(H,22,23)(H,24,25);;;/q;3*+1/p-3
InChIKeyHAEUGSHJXJTMHQ-UHFFFAOYSA-K
XLogP-9.05
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 5-9.05
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-(dodecylamino)benzene-1,2,3-tricarboxylate
CID 70561119
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
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
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-(nonylamino)benzene-1,2,3-tricarboxylate?
The IUPAC name of trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate (CID 70562799) is trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate is CCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate?
The InChIKey is HAEUGSHJXJTMHQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H25NO6.3Na/c1-2-3-4-5-6-7-8-9-19-12-10-13(16(20)21)15(18(24)25)14(11-12)17(22)23;;;/h10-11,19H,2-9H2,1H3,(H,20,21)(H,22,23)(H,24,25);;;/q;3*+1/p-3.
What are the key properties of trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate?
trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate has a molecular weight of 417.35 g/mol, XLogP of -9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate is sourced from PubChem (CID 70562799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).