disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate

C22H31NNa2O6 — CID 58596463

IUPACdisodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate
SMILESCCCCCCCCc1ccc(C[NH2+]C(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C22H33NO6.2Na/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-22(13-19(24)25,14-20(26)27)15-21(28)29;;/h9-12,23H,2-8,13-16H2,1H3,(H,24,25)(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyBCUWWQVFMZPLJW-UHFFFAOYSA-L
MW451.47 g/mol
LogP-7.18
Rot. Bonds16

About disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate

disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate (PubChem CID 58596463) has the molecular formula C22H31NNa2O6 and a molecular weight of 451.47 g/mol. Its IUPAC name is disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate.

Molecular Properties

Compound Namedisodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate
PubChem CID58596463
Molecular FormulaC22H31NNa2O6
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC Namedisodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate
SMILESCCCCCCCCc1ccc(C[NH2+]C(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C22H33NO6.2Na/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-22(13-19(24)25,14-20(26)27)15-21(28)29;;/h9-12,23H,2-8,13-16H2,1H3,(H,24,25)(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyBCUWWQVFMZPLJW-UHFFFAOYSA-L
XLogP-7.18
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 5-7.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate?
The IUPAC name of disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate (CID 58596463) is disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate.
What is the SMILES notation for disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate?
The canonical SMILES for disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate is CCCCCCCCc1ccc(C[NH2+]C(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate?
The InChIKey is BCUWWQVFMZPLJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H33NO6.2Na/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-22(13-19(24)25,14-20(26)27)15-21(28)29;;/h9-12,23H,2-8,13-16H2,1H3,(H,24,25)(H,26,27)(H,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate?
disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate has a molecular weight of 451.47 g/mol, XLogP of -7.18, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate is sourced from PubChem (CID 58596463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).