bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium

C16H30NO5+ — CID 101279620

IUPACbis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium
SMILESC=CCCCCCC[N+](CCO)(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C16H29NO5/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22/h4,13-14,18H,1,5-12H2,2-3H3,(H-,19,20,21,22)/p+1
InChIKeyLRSUTKXAESWWTI-UHFFFAOYSA-O
MW316.42 g/mol
LogP1.88
Rot. Bonds13

About bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium

bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium (PubChem CID 101279620) has the molecular formula C16H30NO5+ and a molecular weight of 316.42 g/mol. Its IUPAC name is bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium.

Molecular Properties

Compound Namebis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium
PubChem CID101279620
Molecular FormulaC16H30NO5+
Molecular Weight316.42 g/mol
Exact Mass316.21
IUPAC Namebis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium
SMILESC=CCCCCCC[N+](CCO)(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C16H29NO5/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22/h4,13-14,18H,1,5-12H2,2-3H3,(H-,19,20,21,22)/p+1
InChIKeyLRSUTKXAESWWTI-UHFFFAOYSA-O
XLogP1.88
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280710
sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate
CID 101279633
calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101281942
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
(2R)-2-methylnon-8-enoic acid
CID 129385535
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
CID 177396202
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
CID 101279614
(2R)-2-hept-6-enoxypropanoic acid
CID 107005963
1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276062
(2S)-2-(pent-4-enylamino)propanoic acid
CID 83194010

Frequently Asked Questions

What is the IUPAC name of bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium?
The IUPAC name of bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium (CID 101279620) is bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium.
What is the SMILES notation for bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium?
The canonical SMILES for bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium is C=CCCCCCC[N+](CCO)(C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium?
The InChIKey is LRSUTKXAESWWTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29NO5/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22/h4,13-14,18H,1,5-12H2,2-3H3,(H-,19,20,21,22)/p+1.
What are the key properties of bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium?
bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium has a molecular weight of 316.42 g/mol, XLogP of 1.88, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium is sourced from PubChem (CID 101279620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).