8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

C45H90NO7+ — CID 176758931

IUPAC8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CCO)CCCCCCCCOC(=O)OCCCCCCC
InChIInChI=1S/C45H89NO7/c1-4-7-10-13-14-15-16-21-28-35-43(34-27-12-9-6-3)53-45(49)52-42-33-26-20-18-23-30-37-46(38-39-47)36-29-22-17-19-25-32-41-51-44(48)50-40-31-24-11-8-5-2/h43,47H,4-42H2,1-3H3/p+1
InChIKeyDQHIWYIWEKFMOQ-UHFFFAOYSA-O
MW757.21 g/mol
LogP12.08
Rot. Bonds42

About 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (PubChem CID 176758931) has the molecular formula C45H90NO7+ and a molecular weight of 757.21 g/mol. Its IUPAC name is 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.

Molecular Properties

Compound Name8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
PubChem CID176758931
Molecular FormulaC45H90NO7+
Molecular Weight757.21 g/mol
Exact Mass756.67
IUPAC Name8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CCO)CCCCCCCCOC(=O)OCCCCCCC
InChIInChI=1S/C45H89NO7/c1-4-7-10-13-14-15-16-21-28-35-43(34-27-12-9-6-3)53-45(49)52-42-33-26-20-18-23-30-37-46(38-39-47)36-29-22-17-19-25-32-41-51-44(48)50-40-31-24-11-8-5-2/h43,47H,4-42H2,1-3H3/p+1
InChIKeyDQHIWYIWEKFMOQ-UHFFFAOYSA-O
XLogP12.08
TPSA95.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.21
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758861
hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758909
5-bromopentyl dodecan-4-yl carbonate
CID 164551944
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
CID 169026426
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid
CID 174317786
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507

Frequently Asked Questions

What is the IUPAC name of 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The IUPAC name of 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (CID 176758931) is 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.
What is the SMILES notation for 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The canonical SMILES for 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is CCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CCO)CCCCCCCCOC(=O)OCCCCCCC.
What is the InChIKey of 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The InChIKey is DQHIWYIWEKFMOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H89NO7/c1-4-7-10-13-14-15-16-21-28-35-43(34-27-12-9-6-3)53-45(49)52-42-33-26-20-18-23-30-37-46(38-39-47)36-29-22-17-19-25-32-41-51-44(48)50-40-31-24-11-8-5-2/h43,47H,4-42H2,1-3H3/p+1.
What are the key properties of 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium has a molecular weight of 757.21 g/mol, XLogP of 12.08, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is sourced from PubChem (CID 176758931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).