sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate

C14H25N2NaO4 — CID 101286181

IUPACsodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([O-])=NCN(CCCO)CC(=O)O.[Na+]
InChIInChI=1S/C14H26N2O4.Na/c1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2,17H,1,3-12H2,(H,15,18)(H,19,20);/q;+1/p-1
InChIKeyMAWMJYLOXNSPQN-UHFFFAOYSA-M
MW308.35 g/mol
LogP-2.39
Rot. Bonds13

About sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate

sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate (PubChem CID 101286181) has the molecular formula C14H25N2NaO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate.

Molecular Properties

Compound Namesodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
PubChem CID101286181
Molecular FormulaC14H25N2NaO4
Molecular Weight308.35 g/mol
Exact Mass308.17
IUPAC Namesodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([O-])=NCN(CCCO)CC(=O)O.[Na+]
InChIInChI=1S/C14H26N2O4.Na/c1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2,17H,1,3-12H2,(H,15,18)(H,19,20);/q;+1/p-1
InChIKeyMAWMJYLOXNSPQN-UHFFFAOYSA-M
XLogP-2.39
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286166
potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286343
calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate
CID 101286319
lithium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286103
potassium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286098
potassium N-(3-carboxypropyl)oct-7-enimidate
CID 101276408
calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286380
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350
calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286435
potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
CID 101286458
octadec-17-enoic acid
CID 5312444

Frequently Asked Questions

What is the IUPAC name of sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
The IUPAC name of sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate (CID 101286181) is sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate.
What is the SMILES notation for sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
The canonical SMILES for sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate is C=CCCCCCC([O-])=NCN(CCCO)CC(=O)O.[Na+].
What is the InChIKey of sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
The InChIKey is MAWMJYLOXNSPQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26N2O4.Na/c1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2,17H,1,3-12H2,(H,15,18)(H,19,20);/q;+1/p-1.
What are the key properties of sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate has a molecular weight of 308.35 g/mol, XLogP of -2.39, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate is sourced from PubChem (CID 101286181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).