8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate

C114H224N2O18 — CID 174157288

IUPAC8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCC(=O)OCCCCCCCCN(CCCCO)CCCCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCC(CCC)C(C)CCCCCCOC(CCC(=O)OCCCCCN(CCCCO)CCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C114H224N2O18/c1-9-16-22-28-41-64-97-127-111(128-98-65-42-29-23-17-10-2)81-77-107(119)123-93-62-47-36-34-39-54-85-115(89-58-60-91-117)86-55-40-35-37-48-63-94-124-108(120)80-84-114(132-102-69-46-33-27-21-14-6)134-104-73-53-76-106(74-15-7)105(8)75-52-38-49-70-103-133-113(131-101-68-45-32-26-20-13-5)83-79-110(122)126-96-72-51-57-88-116(90-59-61-92-118)87-56-50-71-95-125-109(121)78-82-112(129-99-66-43-30-24-18-11-3)130-100-67-44-31-25-19-12-4/h105-106,111-114,117-118H,9-104H2,1-8H3
InChIKeyDLCQUMDRZMLUFD-UHFFFAOYSA-N
MW1911.04 g/mol
LogP30.22
Rot. Bonds115

About 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate

8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate (PubChem CID 174157288) has the molecular formula C114H224N2O18 and a molecular weight of 1911.04 g/mol. Its IUPAC name is 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate.

Molecular Properties

Compound Name8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
PubChem CID174157288
Molecular FormulaC114H224N2O18
Molecular Weight1911.04 g/mol
Exact Mass1909.67
IUPAC Name8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCC(=O)OCCCCCCCCN(CCCCO)CCCCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCC(CCC)C(C)CCCCCCOC(CCC(=O)OCCCCCN(CCCCO)CCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C114H224N2O18/c1-9-16-22-28-41-64-97-127-111(128-98-65-42-29-23-17-10-2)81-77-107(119)123-93-62-47-36-34-39-54-85-115(89-58-60-91-117)86-55-40-35-37-48-63-94-124-108(120)80-84-114(132-102-69-46-33-27-21-14-6)134-104-73-53-76-106(74-15-7)105(8)75-52-38-49-70-103-133-113(131-101-68-45-32-26-20-13-5)83-79-110(122)126-96-72-51-57-88-116(90-59-61-92-118)87-56-50-71-95-125-109(121)78-82-112(129-99-66-43-30-24-18-11-3)130-100-67-44-31-25-19-12-4/h105-106,111-114,117-118H,9-104H2,1-8H3
InChIKeyDLCQUMDRZMLUFD-UHFFFAOYSA-N
XLogP30.22
TPSA225.98 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds115
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001911.04
LogP ≤ 530.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate with MolForge

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Related Compounds

7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
CID 178033106
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)
CID 178033113
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999

Frequently Asked Questions

What is the IUPAC name of 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate?
The IUPAC name of 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate (CID 174157288) is 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate.
What is the SMILES notation for 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate?
The canonical SMILES for 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate is CCCCCCCCOC(CCC(=O)OCCCCCCCCN(CCCCO)CCCCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCC(CCC)C(C)CCCCCCOC(CCC(=O)OCCCCCN(CCCCO)CCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate?
The InChIKey is DLCQUMDRZMLUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H224N2O18/c1-9-16-22-28-41-64-97-127-111(128-98-65-42-29-23-17-10-2)81-77-107(119)123-93-62-47-36-34-39-54-85-115(89-58-60-91-117)86-55-40-35-37-48-63-94-124-108(120)80-84-114(132-102-69-46-33-27-21-14-6)134-104-73-53-76-106(74-15-7)105(8)75-52-38-49-70-103-133-113(131-101-68-45-32-26-20-13-5)83-79-110(122)126-96-72-51-57-88-116(90-59-61-92-118)87-56-50-71-95-125-109(121)78-82-112(129-99-66-43-30-24-18-11-3)130-100-67-44-31-25-19-12-4/h105-106,111-114,117-118H,9-104H2,1-8H3.
What are the key properties of 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate?
8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate has a molecular weight of 1911.04 g/mol, XLogP of 30.22, 115 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate is sourced from PubChem (CID 174157288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).