9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate

C105H207N3O8 — CID 166047667

IUPAC9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)CCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C105H207N3O8/c1-10-18-26-34-50-66-82-98(78-62-30-22-14-5)102(109)113-94-74-58-46-38-42-54-70-86-107(87-71-55-43-39-47-59-75-95-114-103(110)99(79-63-31-23-15-6)83-67-51-35-27-19-11-2)92-90-106(9)91-93-108(88-72-56-44-40-48-60-76-96-115-104(111)100(80-64-32-24-16-7)84-68-52-36-28-20-12-3)89-73-57-45-41-49-61-77-97-116-105(112)101(81-65-33-25-17-8)85-69-53-37-29-21-13-4/h98-101H,10-97H2,1-9H3
InChIKeyXVDFJMWABWMYHC-UHFFFAOYSA-N
MW1639.82 g/mol
LogP31.97
Rot. Bonds98

About 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate

9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate (PubChem CID 166047667) has the molecular formula C105H207N3O8 and a molecular weight of 1639.82 g/mol. Its IUPAC name is 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate.

Molecular Properties

Compound Name9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
PubChem CID166047667
Molecular FormulaC105H207N3O8
Molecular Weight1639.82 g/mol
Exact Mass1638.59
IUPAC Name9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)CCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C105H207N3O8/c1-10-18-26-34-50-66-82-98(78-62-30-22-14-5)102(109)113-94-74-58-46-38-42-54-70-86-107(87-71-55-43-39-47-59-75-95-114-103(110)99(79-63-31-23-15-6)83-67-51-35-27-19-11-2)92-90-106(9)91-93-108(88-72-56-44-40-48-60-76-96-115-104(111)100(80-64-32-24-16-7)84-68-52-36-28-20-12-3)89-73-57-45-41-49-61-77-97-116-105(112)101(81-65-33-25-17-8)85-69-53-37-29-21-13-4/h98-101H,10-97H2,1-9H3
InChIKeyXVDFJMWABWMYHC-UHFFFAOYSA-N
XLogP31.97
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds98
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.82
LogP ≤ 531.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate
CID 176644837
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
The IUPAC name of 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate (CID 166047667) is 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate.
What is the SMILES notation for 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
The canonical SMILES for 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)CCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
The InChIKey is XVDFJMWABWMYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H207N3O8/c1-10-18-26-34-50-66-82-98(78-62-30-22-14-5)102(109)113-94-74-58-46-38-42-54-70-86-107(87-71-55-43-39-47-59-75-95-114-103(110)99(79-63-31-23-15-6)83-67-51-35-27-19-11-2)92-90-106(9)91-93-108(88-72-56-44-40-48-60-76-96-115-104(111)100(80-64-32-24-16-7)84-68-52-36-28-20-12-3)89-73-57-45-41-49-61-77-97-116-105(112)101(81-65-33-25-17-8)85-69-53-37-29-21-13-4/h98-101H,10-97H2,1-9H3.
What are the key properties of 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate?
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate has a molecular weight of 1639.82 g/mol, XLogP of 31.97, 98 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate is sourced from PubChem (CID 166047667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).