29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine

C35H61N5O8 — CID 163882181

IUPAC29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine
SMILESCC12CC3(C)OC4CCC(N)(N)C(N)OC4CC3OC1CCC1OC3CC4(C)OC5(C)C(N)CC(CCCN)OC5CC4OC3CC1O2
InChIInChI=1S/C35H61N5O8/c1-31-16-24-21(43-28(31)15-29-34(4,48-31)25(37)12-18(41-29)6-5-11-36)13-23-19(42-24)7-8-26-32(2,47-23)17-33(3)27(45-26)14-22-20(46-33)9-10-35(39,40)30(38)44-22/h18-30H,5-17,36-40H2,1-4H3
InChIKeyPUFBUKHUCJSQDH-UHFFFAOYSA-N
MW679.90 g/mol
LogP1.18
Rot. Bonds3

About 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine

29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine (PubChem CID 163882181) has the molecular formula C35H61N5O8 and a molecular weight of 679.90 g/mol. Its IUPAC name is 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine.

Molecular Properties

Compound Name29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine
PubChem CID163882181
Molecular FormulaC35H61N5O8
Molecular Weight679.90 g/mol
Exact Mass679.45
IUPAC Name29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine
SMILESCC12CC3(C)OC4CCC(N)(N)C(N)OC4CC3OC1CCC1OC3CC4(C)OC5(C)C(N)CC(CCCN)OC5CC4OC3CC1O2
InChIInChI=1S/C35H61N5O8/c1-31-16-24-21(43-28(31)15-29-34(4,48-31)25(37)12-18(41-29)6-5-11-36)13-23-19(42-24)7-8-26-32(2,47-23)17-33(3)27(45-26)14-22-20(46-33)9-10-35(39,40)30(38)44-22/h18-30H,5-17,36-40H2,1-4H3
InChIKeyPUFBUKHUCJSQDH-UHFFFAOYSA-N
XLogP1.18
TPSA203.94 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.90
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine with MolForge

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Related Compounds

(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-ene-10,27-diol
CID 11320225
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol
CID 11205302
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(1Z,3E)-hepta-1,3-dienyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-ene-10,27-diol
CID 11251257
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-29-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5,10,24,26-pentamethyl-27-tri(propan-2-yl)silyloxy-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-11-yl]methanol
CID 11389227
(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol
CID 11227485
2-[(1R,3S,5R,7R,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-3,40,46-trimethyl-8,13,47-tris(triethylsilyloxy)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-17-yl]ethanol
CID 11412276
1-methyl-3-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 59720829
[5-[5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentyl]oxolan-2-yl]oxolan-2-yl]methanol
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CID 71426549
3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid
CID 73109836
(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 98113382
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Frequently Asked Questions

What is the IUPAC name of 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine?
The IUPAC name of 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine (CID 163882181) is 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine.
What is the SMILES notation for 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine?
The canonical SMILES for 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine is CC12CC3(C)OC4CCC(N)(N)C(N)OC4CC3OC1CCC1OC3CC4(C)OC5(C)C(N)CC(CCCN)OC5CC4OC3CC1O2.
What is the InChIKey of 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine?
The InChIKey is PUFBUKHUCJSQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N5O8/c1-31-16-24-21(43-28(31)15-29-34(4,48-31)25(37)12-18(41-29)6-5-11-36)13-23-19(42-24)7-8-26-32(2,47-23)17-33(3)27(45-26)14-22-20(46-33)9-10-35(39,40)30(38)44-22/h18-30H,5-17,36-40H2,1-4H3.
What are the key properties of 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine?
29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine has a molecular weight of 679.90 g/mol, XLogP of 1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine is sourced from PubChem (CID 163882181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).