1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium

C15H30NO5+ — CID 101283320

IUPAC1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium
SMILESCCCCCC/C=C/OCC[N+](CO)(CO)C(C)C(=O)O
InChIInChI=1S/C15H29NO5/c1-3-4-5-6-7-8-10-21-11-9-16(12-17,13-18)14(2)15(19)20/h8,10,14,17-18H,3-7,9,11-13H2,1-2H3/p+1/b10-8+
InChIKeyLPUCELAQFUSYIW-CSKARUKUSA-O
MW304.41 g/mol
LogP1.68
Rot. Bonds13

About 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium

1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium (PubChem CID 101283320) has the molecular formula C15H30NO5+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium.

Molecular Properties

Compound Name1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium
PubChem CID101283320
Molecular FormulaC15H30NO5+
Molecular Weight304.41 g/mol
Exact Mass304.21
IUPAC Name1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium
SMILESCCCCCC/C=C/OCC[N+](CO)(CO)C(C)C(=O)O
InChIInChI=1S/C15H29NO5/c1-3-4-5-6-7-8-10-21-11-9-16(12-17,13-18)14(2)15(19)20/h8,10,14,17-18H,3-7,9,11-13H2,1-2H3/p+1/b10-8+
InChIKeyLPUCELAQFUSYIW-CSKARUKUSA-O
XLogP1.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
CID 177475838
3-octadec-1-enoxypropan-1-ol
CID 552588
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
CID 101279614
1-carboxyethyl(trihexyl)azanium
CID 139977305
1-butoxyheptadec-1-ene
CID 173032025
1-butoxynonadec-1-ene
CID 173032007
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[2-[2-[2-[2-(2-oct-1-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 72996883
2-[2-[2-(2-octadec-1-enoxyethoxy)ethoxy]ethoxy]ethanol
CID 87285415
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
CID 177396142

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium?
The IUPAC name of 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium (CID 101283320) is 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium.
What is the SMILES notation for 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium?
The canonical SMILES for 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium is CCCCCC/C=C/OCC[N+](CO)(CO)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium?
The InChIKey is LPUCELAQFUSYIW-CSKARUKUSA-O. The full InChI is InChI=1S/C15H29NO5/c1-3-4-5-6-7-8-10-21-11-9-16(12-17,13-18)14(2)15(19)20/h8,10,14,17-18H,3-7,9,11-13H2,1-2H3/p+1/b10-8+.
What are the key properties of 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium?
1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium has a molecular weight of 304.41 g/mol, XLogP of 1.68, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium is sourced from PubChem (CID 101283320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).