2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

C48H94NO7+ — CID 177029642

IUPAC2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC/[N+](=C/CCCCCCCOC(=O)CCCCCCCC)CCOCCO
InChIInChI=1S/C48H94NO7/c1-4-7-10-13-15-16-17-22-29-36-46(35-28-12-9-6-3)56-48(52)55-43-34-27-21-19-25-32-39-49(40-44-53-45-41-50)38-31-24-18-20-26-33-42-54-47(51)37-30-23-14-11-8-5-2/h38,46,50H,4-37,39-45H2,1-3H3/q+1/b49-38-
InChIKeyICESJJPNYIFNIE-OCZOXZQKSA-N
MW797.28 g/mol
LogP13.47
Rot. Bonds45

About 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (PubChem CID 177029642) has the molecular formula C48H94NO7+ and a molecular weight of 797.28 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
PubChem CID177029642
Molecular FormulaC48H94NO7+
Molecular Weight797.28 g/mol
Exact Mass796.70
IUPAC Name2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC/[N+](=C/CCCCCCCOC(=O)CCCCCCCC)CCOCCO
InChIInChI=1S/C48H94NO7/c1-4-7-10-13-15-16-17-22-29-36-46(35-28-12-9-6-3)56-48(52)55-43-34-27-21-19-25-32-39-49(40-44-53-45-41-50)38-31-24-18-20-26-33-42-54-47(51)37-30-23-14-11-8-5-2/h38,46,50H,4-37,39-45H2,1-3H3/q+1/b49-38-
InChIKeyICESJJPNYIFNIE-OCZOXZQKSA-N
XLogP13.47
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.28
LogP ≤ 513.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758861
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758909
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
butyl octadecanoate;2-(2-hydroxyethoxy)ethanol
CID 23498291

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (CID 177029642) is 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is CCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC/[N+](=C/CCCCCCCOC(=O)CCCCCCCC)CCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The InChIKey is ICESJJPNYIFNIE-OCZOXZQKSA-N. The full InChI is InChI=1S/C48H94NO7/c1-4-7-10-13-15-16-17-22-29-36-46(35-28-12-9-6-3)56-48(52)55-43-34-27-21-19-25-32-39-49(40-44-53-45-41-50)38-31-24-18-20-26-33-42-54-47(51)37-30-23-14-11-8-5-2/h38,46,50H,4-37,39-45H2,1-3H3/q+1/b49-38-.
What are the key properties of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium has a molecular weight of 797.28 g/mol, XLogP of 13.47, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is sourced from PubChem (CID 177029642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).