4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate

C110H215N5O10 — CID 176836294

IUPAC4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1CCN(CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C110H215N5O10/c1-11-21-31-41-46-56-76-101(71-51-36-26-16-6)106(116)121-96-66-61-81-111(82-62-67-97-122-107(117)102(72-52-37-27-17-7)77-57-47-42-32-22-12-2)86-88-113(85-65-70-100-125-110(120)105(75-55-40-30-20-10)80-60-50-45-35-25-15-5)89-91-115-94-92-114(93-95-115)90-87-112(83-63-68-98-123-108(118)103(73-53-38-28-18-8)78-58-48-43-33-23-13-3)84-64-69-99-124-109(119)104(74-54-39-29-19-9)79-59-49-44-34-24-14-4/h101-105H,11-100H2,1-10H3
InChIKeyKRRSVSURUOEXQS-UHFFFAOYSA-N
MW1767.95 g/mol
LogP29.81
Rot. Bonds99

About 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate

4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate (PubChem CID 176836294) has the molecular formula C110H215N5O10 and a molecular weight of 1767.95 g/mol. Its IUPAC name is 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate.

Molecular Properties

Compound Name4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
PubChem CID176836294
Molecular FormulaC110H215N5O10
Molecular Weight1767.95 g/mol
Exact Mass1766.65
IUPAC Name4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1CCN(CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C110H215N5O10/c1-11-21-31-41-46-56-76-101(71-51-36-26-16-6)106(116)121-96-66-61-81-111(82-62-67-97-122-107(117)102(72-52-37-27-17-7)77-57-47-42-32-22-12-2)86-88-113(85-65-70-100-125-110(120)105(75-55-40-30-20-10)80-60-50-45-35-25-15-5)89-91-115-94-92-114(93-95-115)90-87-112(83-63-68-98-123-108(118)103(73-53-38-28-18-8)78-58-48-43-33-23-13-3)84-64-69-99-124-109(119)104(74-54-39-29-19-9)79-59-49-44-34-24-14-4/h101-105H,11-100H2,1-10H3
InChIKeyKRRSVSURUOEXQS-UHFFFAOYSA-N
XLogP29.81
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds99
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.95
LogP ≤ 529.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate with MolForge

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Related Compounds

4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
CID 176836303
3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate
CID 164814116
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
4-[3-[1-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 170179848
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
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate?
The IUPAC name of 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate (CID 176836294) is 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate.
What is the SMILES notation for 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate?
The canonical SMILES for 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1CCN(CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1.
What is the InChIKey of 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate?
The InChIKey is KRRSVSURUOEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H215N5O10/c1-11-21-31-41-46-56-76-101(71-51-36-26-16-6)106(116)121-96-66-61-81-111(82-62-67-97-122-107(117)102(72-52-37-27-17-7)77-57-47-42-32-22-12-2)86-88-113(85-65-70-100-125-110(120)105(75-55-40-30-20-10)80-60-50-45-35-25-15-5)89-91-115-94-92-114(93-95-115)90-87-112(83-63-68-98-123-108(118)103(73-53-38-28-18-8)78-58-48-43-33-23-13-3)84-64-69-99-124-109(119)104(74-54-39-29-19-9)79-59-49-44-34-24-14-4/h101-105H,11-100H2,1-10H3.
What are the key properties of 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate?
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate has a molecular weight of 1767.95 g/mol, XLogP of 29.81, 99 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate is sourced from PubChem (CID 176836294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).