disodium;hydride;4-(octadecylamino)phthalic acid

C26H45NNa2O4 — CID 173436472

IUPACdisodium;hydride;4-(octadecylamino)phthalic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H43NO4.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22-18-19-23(25(28)29)24(21-22)26(30)31;;;;/h18-19,21,27H,2-17,20H2,1H3,(H,28,29)(H,30,31);;;;/q;2*+1;2*-1
InChIKeyVKMFDBNITCRTPI-UHFFFAOYSA-N
MW481.63 g/mol
LogP1.99
Rot. Bonds20

About disodium;hydride;4-(octadecylamino)phthalic acid

disodium;hydride;4-(octadecylamino)phthalic acid (PubChem CID 173436472) has the molecular formula C26H45NNa2O4 and a molecular weight of 481.63 g/mol. Its IUPAC name is disodium;hydride;4-(octadecylamino)phthalic acid.

Molecular Properties

Compound Namedisodium;hydride;4-(octadecylamino)phthalic acid
PubChem CID173436472
Molecular FormulaC26H45NNa2O4
Molecular Weight481.63 g/mol
Exact Mass481.31
IUPAC Namedisodium;hydride;4-(octadecylamino)phthalic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H43NO4.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22-18-19-23(25(28)29)24(21-22)26(30)31;;;;/h18-19,21,27H,2-17,20H2,1H3,(H,28,29)(H,30,31);;;;/q;2*+1;2*-1
InChIKeyVKMFDBNITCRTPI-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

CID 70563593
CID 70563593
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
disodium;4-(dodecylamino)phthalate
CID 70562640
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
CID 70437869
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid
CID 141481194

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-(octadecylamino)phthalic acid?
The IUPAC name of disodium;hydride;4-(octadecylamino)phthalic acid (CID 173436472) is disodium;hydride;4-(octadecylamino)phthalic acid.
What is the SMILES notation for disodium;hydride;4-(octadecylamino)phthalic acid?
The canonical SMILES for disodium;hydride;4-(octadecylamino)phthalic acid is CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C(=O)O)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-(octadecylamino)phthalic acid?
The InChIKey is VKMFDBNITCRTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22-18-19-23(25(28)29)24(21-22)26(30)31;;;;/h18-19,21,27H,2-17,20H2,1H3,(H,28,29)(H,30,31);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-(octadecylamino)phthalic acid?
disodium;hydride;4-(octadecylamino)phthalic 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;4-(octadecylamino)phthalic acid is sourced from PubChem (CID 173436472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).