disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid

C26H45NNa2O4 — CID 173436352

IUPACdisodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)cc(C(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H43NO4.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24-20-22(25(28)29)19-23(21-24)26(30)31;;;;/h19-21,27H,2-18H2,1H3,(H,28,29)(H,30,31);;;;/q;2*+1;2*-1
InChIKeyBSRAQUWZHPAIOK-UHFFFAOYSA-N
MW481.63 g/mol
LogP1.99
Rot. Bonds20

About disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid

disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid (PubChem CID 173436352) has the molecular formula C26H45NNa2O4 and a molecular weight of 481.63 g/mol. Its IUPAC name is disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namedisodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
PubChem CID173436352
Molecular FormulaC26H45NNa2O4
Molecular Weight481.63 g/mol
Exact Mass481.31
IUPAC Namedisodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)cc(C(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H43NO4.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24-20-22(25(28)29)19-23(21-24)26(30)31;;;;/h19-21,27H,2-18H2,1H3,(H,28,29)(H,30,31);;;;/q;2*+1;2*-1
InChIKeyBSRAQUWZHPAIOK-UHFFFAOYSA-N
XLogP1.99
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(pentylamino)benzoic acid
CID 102822403
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate
CID 70562799
CID 70563593
CID 70563593
trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate
CID 70561119
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid (CID 173436352) is disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid is CCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)cc(C(=O)O)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is BSRAQUWZHPAIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24-20-22(25(28)29)19-23(21-24)26(30)31;;;;/h19-21,27H,2-18H2,1H3,(H,28,29)(H,30,31);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid?
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 481.63 g/mol, XLogP of 1.99, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 173436352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).