hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

C45H90NO6+ — CID 176758909

IUPAChydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CO)CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C45H89NO6/c1-4-7-10-13-15-16-17-22-29-36-43(35-28-12-9-6-3)52-45(49)51-41-34-27-21-19-25-32-39-46(42-47)38-31-24-18-20-26-33-40-50-44(48)37-30-23-14-11-8-5-2/h43,47H,4-42H2,1-3H3/p+1
InChIKeyDMAJRZZBXHICTH-UHFFFAOYSA-O
MW741.22 g/mol
LogP12.21
Rot. Bonds42

About hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (PubChem CID 176758909) has the molecular formula C45H90NO6+ and a molecular weight of 741.22 g/mol. Its IUPAC name is hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.

Molecular Properties

Compound Namehydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
PubChem CID176758909
Molecular FormulaC45H90NO6+
Molecular Weight741.22 g/mol
Exact Mass740.68
IUPAC Namehydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CO)CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C45H89NO6/c1-4-7-10-13-15-16-17-22-29-36-43(35-28-12-9-6-3)52-45(49)51-41-34-27-21-19-25-32-39-46(42-47)38-31-24-18-20-26-33-40-50-44(48)37-30-23-14-11-8-5-2/h43,47H,4-42H2,1-3H3/p+1
InChIKeyDMAJRZZBXHICTH-UHFFFAOYSA-O
XLogP12.21
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.22
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758861
8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758931
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
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
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The IUPAC name of hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (CID 176758909) is hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.
What is the SMILES notation for hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The canonical SMILES for hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is CCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CO)CCCCCCCCOC(=O)CCCCCCCC.
What is the InChIKey of hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The InChIKey is DMAJRZZBXHICTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H89NO6/c1-4-7-10-13-15-16-17-22-29-36-43(35-28-12-9-6-3)52-45(49)51-41-34-27-21-19-25-32-39-46(42-47)38-31-24-18-20-26-33-40-50-44(48)37-30-23-14-11-8-5-2/h43,47H,4-42H2,1-3H3/p+1.
What are the key properties of hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium has a molecular weight of 741.22 g/mol, XLogP of 12.21, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is sourced from PubChem (CID 176758909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).