2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium

C15H30NO5+ — CID 101283333

IUPAC2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium
SMILESC=CCCCCCCOCC[N+](CO)(CO)CCC(=O)O
InChIInChI=1S/C15H29NO5/c1-2-3-4-5-6-7-11-21-12-10-16(13-17,14-18)9-8-15(19)20/h2,17-18H,1,3-14H2/p+1
InChIKeyVADKUYXIEWRHJL-UHFFFAOYSA-O
MW304.41 g/mol
LogP1.33
Rot. Bonds15

About 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium

2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium (PubChem CID 101283333) has the molecular formula C15H30NO5+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium.

Molecular Properties

Compound Name2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium
PubChem CID101283333
Molecular FormulaC15H30NO5+
Molecular Weight304.41 g/mol
Exact Mass304.21
IUPAC Name2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium
SMILESC=CCCCCCCOCC[N+](CO)(CO)CCC(=O)O
InChIInChI=1S/C15H29NO5/c1-2-3-4-5-6-7-11-21-12-10-16(13-17,14-18)9-8-15(19)20/h2,17-18H,1,3-14H2/p+1
InChIKeyVADKUYXIEWRHJL-UHFFFAOYSA-O
XLogP1.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium
CID 101283290
3-pent-4-enoxypropanoic acid
CID 10034873
2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetic acid
CID 45275900
2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-5-enoxy]ethyl]azanium
CID 101283359
3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
CID 177410502
12-dodec-11-enoxydodec-1-ene
CID 87325659
4-but-3-enoxybutanoic acid
CID 10329531
tritriacont-32-enoic acid
CID 54063641
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium
CID 101283267

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium?
The IUPAC name of 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium (CID 101283333) is 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium.
What is the SMILES notation for 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium?
The canonical SMILES for 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium is C=CCCCCCCOCC[N+](CO)(CO)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium?
The InChIKey is VADKUYXIEWRHJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H29NO5/c1-2-3-4-5-6-7-11-21-12-10-16(13-17,14-18)9-8-15(19)20/h2,17-18H,1,3-14H2/p+1.
What are the key properties of 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium?
2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium has a molecular weight of 304.41 g/mol, XLogP of 1.33, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium is sourced from PubChem (CID 101283333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).