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

C91H175N3O8 — CID 170179848

IUPAC4-[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
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC1=CCCN(CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C91H175N3O8/c1-9-17-25-33-37-45-65-84(61-41-29-21-13-5)88(95)99-79-53-49-70-92(71-50-54-80-100-89(96)85(62-42-30-22-14-6)66-46-38-34-26-18-10-2)74-57-59-83-60-58-75-94(76-69-83)78-77-93(72-51-55-81-101-90(97)86(63-43-31-23-15-7)67-47-39-35-27-19-11-3)73-52-56-82-102-91(98)87(64-44-32-24-16-8)68-48-40-36-28-20-12-4/h60,84-87H,9-59,61-82H2,1-8H3
InChIKeyYZSMWAPNOCBQQU-UHFFFAOYSA-N
MW1439.41 g/mol
LogP26.04
Rot. Bonds79

About 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

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 (PubChem CID 170179848) has the molecular formula C91H175N3O8 and a molecular weight of 1439.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170179848
Molecular FormulaC91H175N3O8
Molecular Weight1439.41 g/mol
Exact Mass1438.34
IUPAC Name4-[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
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC1=CCCN(CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C91H175N3O8/c1-9-17-25-33-37-45-65-84(61-41-29-21-13-5)88(95)99-79-53-49-70-92(71-50-54-80-100-89(96)85(62-42-30-22-14-6)66-46-38-34-26-18-10-2)74-57-59-83-60-58-75-94(76-69-83)78-77-93(72-51-55-81-101-90(97)86(63-43-31-23-15-7)67-47-39-35-27-19-11-3)73-52-56-82-102-91(98)87(64-44-32-24-16-8)68-48-40-36-28-20-12-4/h60,84-87H,9-59,61-82H2,1-8H3
InChIKeyYZSMWAPNOCBQQU-UHFFFAOYSA-N
XLogP26.04
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds79
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.41
LogP ≤ 526.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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
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
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-[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-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC1=CCCN(CCN(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1.
What is the InChIKey of 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?
The InChIKey is YZSMWAPNOCBQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H175N3O8/c1-9-17-25-33-37-45-65-84(61-41-29-21-13-5)88(95)99-79-53-49-70-92(71-50-54-80-100-89(96)85(62-42-30-22-14-6)66-46-38-34-26-18-10-2)74-57-59-83-60-58-75-94(76-69-83)78-77-93(72-51-55-81-101-90(97)86(63-43-31-23-15-7)67-47-39-35-27-19-11-3)73-52-56-82-102-91(98)87(64-44-32-24-16-8)68-48-40-36-28-20-12-4/h60,84-87H,9-59,61-82H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1439.41 g/mol, XLogP of 26.04, 79 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170179848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).