2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate

C28H56N2O5 — CID 53423503

IUPAC2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN(CCO)CCN(CCO)CCO
InChIInChI=1S/C28H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(34)35-27-23-30(22-26-33)19-18-29(20-24-31)21-25-32/h9-10,31-33H,2-8,11-27H2,1H3
InChIKeyXJSIQJZKJMJHDU-UHFFFAOYSA-N
MW500.77 g/mol
LogP4.15
Rot. Bonds27

About 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate

2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate (PubChem CID 53423503) has the molecular formula C28H56N2O5 and a molecular weight of 500.77 g/mol. Its IUPAC name is 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate.

Molecular Properties

Compound Name2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
PubChem CID53423503
Molecular FormulaC28H56N2O5
Molecular Weight500.77 g/mol
Exact Mass500.42
IUPAC Name2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN(CCO)CCN(CCO)CCO
InChIInChI=1S/C28H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(34)35-27-23-30(22-26-33)19-18-29(20-24-31)21-25-32/h9-10,31-33H,2-8,11-27H2,1H3
InChIKeyXJSIQJZKJMJHDU-UHFFFAOYSA-N
XLogP4.15
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.77
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586173
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
propan-1-ol;propyl octadec-9-enoate
CID 173390111
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
CID 171586169
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586175
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
The IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate (CID 53423503) is 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate.
What is the SMILES notation for 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
The canonical SMILES for 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCN(CCO)CCN(CCO)CCO.
What is the InChIKey of 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
The InChIKey is XJSIQJZKJMJHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(34)35-27-23-30(22-26-33)19-18-29(20-24-31)21-25-32/h9-10,31-33H,2-8,11-27H2,1H3.
What are the key properties of 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate has a molecular weight of 500.77 g/mol, XLogP of 4.15, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate is sourced from PubChem (CID 53423503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).