disodium;4-(dodecylamino)phthalate

C20H29NNa2O4 — CID 70562640

IUPACdisodium;4-(dodecylamino)phthalate
SMILESCCCCCCCCCCCCNc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C20H31NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-12-13-17(19(22)23)18(15-16)20(24)25;;/h12-13,15,21H,2-11,14H2,1H3,(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyGIENIPYGLZLYDA-UHFFFAOYSA-L
MW393.44 g/mol
LogP-3.25
Rot. Bonds14

About disodium;4-(dodecylamino)phthalate

disodium;4-(dodecylamino)phthalate (PubChem CID 70562640) has the molecular formula C20H29NNa2O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is disodium;4-(dodecylamino)phthalate.

Molecular Properties

Compound Namedisodium;4-(dodecylamino)phthalate
PubChem CID70562640
Molecular FormulaC20H29NNa2O4
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namedisodium;4-(dodecylamino)phthalate
SMILESCCCCCCCCCCCCNc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C20H31NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-12-13-17(19(22)23)18(15-16)20(24)25;;/h12-13,15,21H,2-11,14H2,1H3,(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyGIENIPYGLZLYDA-UHFFFAOYSA-L
XLogP-3.25
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 5-3.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate
CID 70561119
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
CID 70563593
CID 70563593
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
4-(pentylamino)benzoate
CID 53422656
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
4-(butylamino)-2-[2-(dimethylamino)ethyl]benzoate
CID 53435140

Frequently Asked Questions

What is the IUPAC name of disodium;4-(dodecylamino)phthalate?
The IUPAC name of disodium;4-(dodecylamino)phthalate (CID 70562640) is disodium;4-(dodecylamino)phthalate.
What is the SMILES notation for disodium;4-(dodecylamino)phthalate?
The canonical SMILES for disodium;4-(dodecylamino)phthalate is CCCCCCCCCCCCNc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;4-(dodecylamino)phthalate?
The InChIKey is GIENIPYGLZLYDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H31NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-12-13-17(19(22)23)18(15-16)20(24)25;;/h12-13,15,21H,2-11,14H2,1H3,(H,22,23)(H,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;4-(dodecylamino)phthalate?
disodium;4-(dodecylamino)phthalate has a molecular weight of 393.44 g/mol, XLogP of -3.25, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(dodecylamino)phthalate is sourced from PubChem (CID 70562640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).