N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide

C68H104N8O8 — CID 101076000

IUPACN-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
SMILESCCCCCCCCNC(=O)COc1c2cc(N)cc1Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)C2
InChIInChI=1S/C68H104N8O8/c1-5-9-13-17-21-25-29-73-61(77)45-81-65-49-33-51-39-58(70)41-53(66(51)82-46-62(78)74-30-26-22-18-14-10-6-2)35-55-43-60(72)44-56(68(55)84-48-64(80)76-32-28-24-20-16-12-8-4)36-54-42-59(71)40-52(34-50(65)38-57(69)37-49)67(54)83-47-63(79)75-31-27-23-19-15-11-7-3/h37-44H,5-36,45-48,69-72H2,1-4H3,(H,73,77)(H,74,78)(H,75,79)(H,76,80)
InChIKeyVJULOSYUDBHSBB-UHFFFAOYSA-N
MW1161.63 g/mol
LogP12.11
Rot. Bonds40

About N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide

N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide (PubChem CID 101076000) has the molecular formula C68H104N8O8 and a molecular weight of 1161.63 g/mol. Its IUPAC name is N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide.

Molecular Properties

Compound NameN-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
PubChem CID101076000
Molecular FormulaC68H104N8O8
Molecular Weight1161.63 g/mol
Exact Mass1160.80
IUPAC NameN-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
SMILESCCCCCCCCNC(=O)COc1c2cc(N)cc1Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)C2
InChIInChI=1S/C68H104N8O8/c1-5-9-13-17-21-25-29-73-61(77)45-81-65-49-33-51-39-58(70)41-53(66(51)82-46-62(78)74-30-26-22-18-14-10-6-2)35-55-43-60(72)44-56(68(55)84-48-64(80)76-32-28-24-20-16-12-8-4)36-54-42-59(71)40-52(34-50(65)38-57(69)37-49)67(54)83-47-63(79)75-31-27-23-19-15-11-7-3/h37-44H,5-36,45-48,69-72H2,1-4H3,(H,73,77)(H,74,78)(H,75,79)(H,76,80)
InChIKeyVJULOSYUDBHSBB-UHFFFAOYSA-N
XLogP12.11
TPSA257.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.63
LogP ≤ 512.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide with MolForge

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Related Compounds

2-(3,5-dimethoxyphenoxy)-N-pentylacetamide
CID 112978560
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
CID 24814575
2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide
CID 177497342
2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
2-(5-amino-2-methylphenoxy)-N-butylacetamide
CID 54956173
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927
ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate
CID 71608899
2-(2,3-dihydro-1H-inden-5-yloxy)-N-pentylacetamide
CID 86976042
[2-oxo-2-(pentadecylamino)ethyl] acetate
CID 11088732
tert-butyl N-(11,17,23-triamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)carbamate
CID 10605629
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
CID 107741383

Frequently Asked Questions

What is the IUPAC name of N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The IUPAC name of N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide (CID 101076000) is N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide.
What is the SMILES notation for N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The canonical SMILES for N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide is CCCCCCCCNC(=O)COc1c2cc(N)cc1Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)Cc1cc(N)cc(c1OCC(=O)NCCCCCCCC)C2.
What is the InChIKey of N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The InChIKey is VJULOSYUDBHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H104N8O8/c1-5-9-13-17-21-25-29-73-61(77)45-81-65-49-33-51-39-58(70)41-53(66(51)82-46-62(78)74-30-26-22-18-14-10-6-2)35-55-43-60(72)44-56(68(55)84-48-64(80)76-32-28-24-20-16-12-8-4)36-54-42-59(71)40-52(34-50(65)38-57(69)37-49)67(54)83-47-63(79)75-31-27-23-19-15-11-7-3/h37-44H,5-36,45-48,69-72H2,1-4H3,(H,73,77)(H,74,78)(H,75,79)(H,76,80).
What are the key properties of N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide has a molecular weight of 1161.63 g/mol, XLogP of 12.11, 40 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide is sourced from PubChem (CID 101076000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).