9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)

C74H147NO7 — CID 178033113

IUPAC9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)
SMILESCCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCOC(CCC(=O)OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)CCC(OCCCCCCCCC)C1CC1)C1CC1
InChIInChI=1S/C54H103NO7.2C10H22/c1-3-5-7-9-15-21-29-45-59-51(49-33-34-49)37-39-53(57)61-47-31-23-17-11-13-19-25-41-55(43-27-28-44-56)42-26-20-14-12-18-24-32-48-62-54(58)40-38-52(50-35-36-50)60-46-30-22-16-10-8-6-4-2;2*1-3-5-7-9-10-8-6-4-2/h49-52,56H,3-48H2,1-2H3;2*3-10H2,1-2H3
InChIKeyJDYOGIKJBAQJNW-UHFFFAOYSA-N
MW1162.99 g/mol
LogP22.55
Rot. Bonds64

About 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)

9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane) (PubChem CID 178033113) has the molecular formula C74H147NO7 and a molecular weight of 1162.99 g/mol. Its IUPAC name is 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane).

Molecular Properties

Compound Name9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)
PubChem CID178033113
Molecular FormulaC74H147NO7
Molecular Weight1162.99 g/mol
Exact Mass1162.12
IUPAC Name9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)
SMILESCCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCOC(CCC(=O)OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)CCC(OCCCCCCCCC)C1CC1)C1CC1
InChIInChI=1S/C54H103NO7.2C10H22/c1-3-5-7-9-15-21-29-45-59-51(49-33-34-49)37-39-53(57)61-47-31-23-17-11-13-19-25-41-55(43-27-28-44-56)42-26-20-14-12-18-24-32-48-62-54(58)40-38-52(50-35-36-50)60-46-30-22-16-10-8-6-4-2;2*1-3-5-7-9-10-8-6-4-2/h49-52,56H,3-48H2,1-2H3;2*3-10H2,1-2H3
InChIKeyJDYOGIKJBAQJNW-UHFFFAOYSA-N
XLogP22.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.99
LogP ≤ 522.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane) 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
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
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
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070177

Frequently Asked Questions

What is the IUPAC name of 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)?
The IUPAC name of 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane) (CID 178033113) is 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane).
What is the SMILES notation for 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)?
The canonical SMILES for 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane) is CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCOC(CCC(=O)OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)CCC(OCCCCCCCCC)C1CC1)C1CC1.
What is the InChIKey of 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)?
The InChIKey is JDYOGIKJBAQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H103NO7.2C10H22/c1-3-5-7-9-15-21-29-45-59-51(49-33-34-49)37-39-53(57)61-47-31-23-17-11-13-19-25-41-55(43-27-28-44-56)42-26-20-14-12-18-24-32-48-62-54(58)40-38-52(50-35-36-50)60-46-30-22-16-10-8-6-4-2;2*1-3-5-7-9-10-8-6-4-2/h49-52,56H,3-48H2,1-2H3;2*3-10H2,1-2H3.
What are the key properties of 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)?
9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane) has a molecular weight of 1162.99 g/mol, XLogP of 22.55, 64 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane) is sourced from PubChem (CID 178033113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).