disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride

C18H36N2Na2O6 — CID 174999190

IUPACdisodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride
SMILESCCCCCCCC(=O)NCCN(CCOCCC(=O)O)CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H34N2O6.2Na.2H/c1-2-3-4-5-6-7-16(21)19-10-12-20(11-8-17(22)23)13-15-26-14-9-18(24)25;;;;/h2-15H2,1H3,(H,19,21)(H,22,23)(H,24,25);;;;/q;2*+1;2*-1
InChIKeyDAGASEVAJVBNHO-UHFFFAOYSA-N
MW422.47 g/mol
LogP-4.04
Rot. Bonds18

About disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride

disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride (PubChem CID 174999190) has the molecular formula C18H36N2Na2O6 and a molecular weight of 422.47 g/mol. Its IUPAC name is disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride.

Molecular Properties

Compound Namedisodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride
PubChem CID174999190
Molecular FormulaC18H36N2Na2O6
Molecular Weight422.47 g/mol
Exact Mass422.24
IUPAC Namedisodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride
SMILESCCCCCCCC(=O)NCCN(CCOCCC(=O)O)CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H34N2O6.2Na.2H/c1-2-3-4-5-6-7-16(21)19-10-12-20(11-8-17(22)23)13-15-26-14-9-18(24)25;;;;/h2-15H2,1H3,(H,19,21)(H,22,23)(H,24,25);;;;/q;2*+1;2*-1
InChIKeyDAGASEVAJVBNHO-UHFFFAOYSA-N
XLogP-4.04
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 5-4.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride with MolForge

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Related Compounds

2-[2-(carboxymethoxy)ethyl-[2-(tetradecanoylamino)ethyl]amino]acetic acid
CID 76965788
2-[2-(carboxymethoxy)ethyl-[2-(hexanoylamino)ethyl]amino]acetic acid
CID 135346649
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[2-[2-(heptanoylamino)ethyl-[2-(propanoylamino)ethyl]amino]ethyl]heptanamide
CID 90956908
sodium;2-[2-(hexadecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173090653
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
2-[2-(hexadecanoylamino)ethoxy]acetic acid
CID 3017701
sodium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
CID 22359060
sodium;2-[2-(dodecanoylamino)ethyl-ethoxyamino]acetic acid;hydride
CID 174760447
3-(docosanoylamino)propanoic acid
CID 45357432

Frequently Asked Questions

What is the IUPAC name of disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride?
The IUPAC name of disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride (CID 174999190) is disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride.
What is the SMILES notation for disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride?
The canonical SMILES for disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride is CCCCCCCC(=O)NCCN(CCOCCC(=O)O)CCC(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride?
The InChIKey is DAGASEVAJVBNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O6.2Na.2H/c1-2-3-4-5-6-7-16(21)19-10-12-20(11-8-17(22)23)13-15-26-14-9-18(24)25;;;;/h2-15H2,1H3,(H,19,21)(H,22,23)(H,24,25);;;;/q;2*+1;2*-1.
What are the key properties of disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride?
disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride has a molecular weight of 422.47 g/mol, XLogP of -4.04, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride is sourced from PubChem (CID 174999190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).