4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate

C104H204N4O8 — CID 176836303

IUPAC4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CCN1CCN(CCN(CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CC1
InChIInChI=1S/C104H204N4O8/c1-9-17-25-33-41-45-53-61-77-97(73-57-49-37-29-21-13-5)101(109)113-93-69-65-81-105(82-66-70-94-114-102(110)98(74-58-50-38-30-22-14-6)78-62-54-46-42-34-26-18-10-2)85-87-107-89-91-108(92-90-107)88-86-106(83-67-71-95-115-103(111)99(75-59-51-39-31-23-15-7)79-63-55-47-43-35-27-19-11-3)84-68-72-96-116-104(112)100(76-60-52-40-32-24-16-8)80-64-56-48-44-36-28-20-12-4/h97-100H,9-96H2,1-8H3
InChIKeyURHAPBIRHZTHGS-UHFFFAOYSA-N
MW1638.80 g/mol
LogP30.09
Rot. Bonds94

About 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate

4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate (PubChem CID 176836303) has the molecular formula C104H204N4O8 and a molecular weight of 1638.80 g/mol. Its IUPAC name is 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate.

Molecular Properties

Compound Name4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
PubChem CID176836303
Molecular FormulaC104H204N4O8
Molecular Weight1638.80 g/mol
Exact Mass1637.57
IUPAC Name4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CCN1CCN(CCN(CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CC1
InChIInChI=1S/C104H204N4O8/c1-9-17-25-33-41-45-53-61-77-97(73-57-49-37-29-21-13-5)101(109)113-93-69-65-81-105(82-66-70-94-114-102(110)98(74-58-50-38-30-22-14-6)78-62-54-46-42-34-26-18-10-2)85-87-107-89-91-108(92-90-107)88-86-106(83-67-71-95-115-103(111)99(75-59-51-39-31-23-15-7)79-63-55-47-43-35-27-19-11-3)84-68-72-96-116-104(112)100(76-60-52-40-32-24-16-8)80-64-56-48-44-36-28-20-12-4/h97-100H,9-96H2,1-8H3
InChIKeyURHAPBIRHZTHGS-UHFFFAOYSA-N
XLogP30.09
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds94
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.80
LogP ≤ 530.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate
CID 176774212
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate?
The IUPAC name of 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) is 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate.
What is the SMILES notation for 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate?
The canonical SMILES for 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate is CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CCN1CCN(CCN(CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)CC1.
What is the InChIKey of 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate?
The InChIKey is URHAPBIRHZTHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H204N4O8/c1-9-17-25-33-41-45-53-61-77-97(73-57-49-37-29-21-13-5)101(109)113-93-69-65-81-105(82-66-70-94-114-102(110)98(74-58-50-38-30-22-14-6)78-62-54-46-42-34-26-18-10-2)85-87-107-89-91-108(92-90-107)88-86-106(83-67-71-95-115-103(111)99(75-59-51-39-31-23-15-7)79-63-55-47-43-35-27-19-11-3)84-68-72-96-116-104(112)100(76-60-52-40-32-24-16-8)80-64-56-48-44-36-28-20-12-4/h97-100H,9-96H2,1-8H3.
What are the key properties of 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate?
4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate has a molecular weight of 1638.80 g/mol, XLogP of 30.09, 94 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate is sourced from PubChem (CID 176836303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).