disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid

C15H28N2Na2O8+2 — CID 19917396

IUPACdisodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)N1CCOCCOCCNCCOCCOCC1.[Na+].[Na+]
InChIInChI=1S/C15H28N2O8.2Na/c18-14(19)13(15(20)21)17-3-7-24-11-9-22-5-1-16-2-6-23-10-12-25-8-4-17;;/h13,16H,1-12H2,(H,18,19)(H,20,21);;/q;2*+1
InChIKeyTZCVCOYQGKQIQC-UHFFFAOYSA-N
MW410.38 g/mol
LogP-7.50
Rot. Bonds3

About disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid

disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid (PubChem CID 19917396) has the molecular formula C15H28N2Na2O8+2 and a molecular weight of 410.38 g/mol. Its IUPAC name is disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid.

Molecular Properties

Compound Namedisodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid
PubChem CID19917396
Molecular FormulaC15H28N2Na2O8+2
Molecular Weight410.38 g/mol
Exact Mass410.16
IUPAC Namedisodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)N1CCOCCOCCNCCOCCOCC1.[Na+].[Na+]
InChIInChI=1S/C15H28N2O8.2Na/c18-14(19)13(15(20)21)17-3-7-24-11-9-22-5-1-16-2-6-23-10-12-25-8-4-17;;/h13,16H,1-12H2,(H,18,19)(H,20,21);;/q;2*+1
InChIKeyTZCVCOYQGKQIQC-UHFFFAOYSA-N
XLogP-7.50
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-7.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid
CID 59046607
2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid
CID 15241477
2-hydroxy-2-morpholin-4-ylacetic acid
CID 12864793
1,4,7-trioxa-10-azacyclododecane
CID 545817
sodium morpholine
CID 21469219
2-ethylbutanoic acid;2-ethyl-1-morpholin-4-ylbutan-1-one;morpholine
CID 160748573
2-morpholin-4-yl-2-pyrrolidin-2-ylacetic acid
CID 84783434
(2S)-2-amino-3-methylbutanoic acid;morpholine
CID 68520693
(2S)-2-amino-3-hydroxypropanoic acid;morpholine
CID 174482555
1,4,7,10-tetraoxa-13,16-diazacyclooctadecane
CID 10706622
1,4,7,10-tetraoxa-13,16,19-triazacyclohenicosane
CID 10063702
1,7-dioxa-4,10-diazacyclododecane;piperazine;1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 158651614

Frequently Asked Questions

What is the IUPAC name of disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid?
The IUPAC name of disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid (CID 19917396) is disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid.
What is the SMILES notation for disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid?
The canonical SMILES for disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid is O=C(O)C(C(=O)O)N1CCOCCOCCNCCOCCOCC1.[Na+].[Na+].
What is the InChIKey of disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid?
The InChIKey is TZCVCOYQGKQIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O8.2Na/c18-14(19)13(15(20)21)17-3-7-24-11-9-22-5-1-16-2-6-23-10-12-25-8-4-17;;/h13,16H,1-12H2,(H,18,19)(H,20,21);;/q;2*+1.
What are the key properties of disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid?
disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid has a molecular weight of 410.38 g/mol, XLogP of -7.50, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid is sourced from PubChem (CID 19917396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).