CID 70563593

C23H37NNa2O4 — CID 70563593

IUPAC—
SMILESCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C(=O)O)c1.[Na].[Na]
InChIInChI=1S/C23H37NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-19-15-16-20(22(25)26)21(18-19)23(27)28;;/h15-16,18,24H,2-14,17H2,1H3,(H,25,26)(H,27,28);;
InChIKeySMXRAAPXXLFUKA-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.82
Rot. Bonds17

About CID 70563593

CID 70563593 (PubChem CID 70563593) has the molecular formula C23H37NNa2O4 and a molecular weight of 437.53 g/mol.

Molecular Properties

Compound NameCID 70563593
PubChem CID70563593
Molecular FormulaC23H37NNa2O4
Molecular Weight437.53 g/mol
Exact Mass437.25
IUPAC Name—
SMILESCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C(=O)O)c1.[Na].[Na]
InChIInChI=1S/C23H37NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-19-15-16-20(22(25)26)21(18-19)23(27)28;;/h15-16,18,24H,2-14,17H2,1H3,(H,25,26)(H,27,28);;
InChIKeySMXRAAPXXLFUKA-UHFFFAOYSA-N
XLogP5.82
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.82
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

disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
disodium;4-(dodecylamino)phthalate
CID 70562640
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
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
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336

Frequently Asked Questions

What is the IUPAC name of CID 70563593?
The IUPAC name of CID 70563593 (CID 70563593) is not available.
What is the SMILES notation for CID 70563593?
The canonical SMILES for CID 70563593 is CCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C(=O)O)c1.[Na].[Na].
What is the InChIKey of CID 70563593?
The InChIKey is SMXRAAPXXLFUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-19-15-16-20(22(25)26)21(18-19)23(27)28;;/h15-16,18,24H,2-14,17H2,1H3,(H,25,26)(H,27,28);;.
What are the key properties of CID 70563593?
CID 70563593 has a molecular weight of 437.53 g/mol, XLogP of 5.82, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70563593 is sourced from PubChem (CID 70563593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).