butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate

C55H88N4O7 — CID 172572308

IUPACbutane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate
SMILESCCCC.CCCCCCC(CCCCC)C(=O)OCCCCCCN(CCCCN(CCCCCCO)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C51H78N4O7.C4H10/c1-3-5-7-13-27-42(26-12-6-4-2)51(61)62-41-23-11-9-19-33-53(37-25-39-55-49(59)45-30-16-17-31-46(45)50(55)60)35-21-20-34-52(32-18-8-10-22-40-56)36-24-38-54-47(57)43-28-14-15-29-44(43)48(54)58;1-3-4-2/h14-17,28-31,42,56H,3-13,18-27,32-41H2,1-2H3;3-4H2,1-2H3
InChIKeyJFEUZAIOOBBAIV-UHFFFAOYSA-N
MW917.33 g/mol
LogP11.37
Rot. Bonds37

About butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate

butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate (PubChem CID 172572308) has the molecular formula C55H88N4O7 and a molecular weight of 917.33 g/mol. Its IUPAC name is butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate.

Molecular Properties

Compound Namebutane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate
PubChem CID172572308
Molecular FormulaC55H88N4O7
Molecular Weight917.33 g/mol
Exact Mass916.67
IUPAC Namebutane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate
SMILESCCCC.CCCCCCC(CCCCC)C(=O)OCCCCCCN(CCCCN(CCCCCCO)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C51H78N4O7.C4H10/c1-3-5-7-13-27-42(26-12-6-4-2)51(61)62-41-23-11-9-19-33-53(37-25-39-55-49(59)45-30-16-17-31-46(45)50(55)60)35-21-20-34-52(32-18-8-10-22-40-56)36-24-38-54-47(57)43-28-14-15-29-44(43)48(54)58;1-3-4-2/h14-17,28-31,42,56H,3-13,18-27,32-41H2,1-2H3;3-4H2,1-2H3
InChIKeyJFEUZAIOOBBAIV-UHFFFAOYSA-N
XLogP11.37
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.33
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126717392
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
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165

Frequently Asked Questions

What is the IUPAC name of butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate?
The IUPAC name of butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate (CID 172572308) is butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate.
What is the SMILES notation for butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate?
The canonical SMILES for butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate is CCCC.CCCCCCC(CCCCC)C(=O)OCCCCCCN(CCCCN(CCCCCCO)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate?
The InChIKey is JFEUZAIOOBBAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N4O7.C4H10/c1-3-5-7-13-27-42(26-12-6-4-2)51(61)62-41-23-11-9-19-33-53(37-25-39-55-49(59)45-30-16-17-31-46(45)50(55)60)35-21-20-34-52(32-18-8-10-22-40-56)36-24-38-54-47(57)43-28-14-15-29-44(43)48(54)58;1-3-4-2/h14-17,28-31,42,56H,3-13,18-27,32-41H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate?
butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate has a molecular weight of 917.33 g/mol, XLogP of 11.37, 37 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate is sourced from PubChem (CID 172572308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).