octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate

C115H214N6O13 — CID 167290124

IUPACoctan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate
SMILESCCCCCCCCCCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCCCCCCC(=O)OC(CCC)CCCC)cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCCCCCCC(=O)OC(CCC)CCCC)c1
InChIInChI=1S/C115H214N6O13/c1-12-23-29-30-31-32-33-39-50-61-88-119(89-62-51-40-34-45-56-80-108(122)130-103(70-18-7)75-24-13-2)94-67-85-116-113(127)100-97-101(114(128)117-86-68-95-120(90-63-52-41-35-46-57-81-109(123)131-104(71-19-8)76-25-14-3)91-64-53-42-36-47-58-82-110(124)132-105(72-20-9)77-26-15-4)99-102(98-100)115(129)118-87-69-96-121(92-65-54-43-37-48-59-83-111(125)133-106(73-21-10)78-27-16-5)93-66-55-44-38-49-60-84-112(126)134-107(74-22-11)79-28-17-6/h97-99,103-107H,12-96H2,1-11H3,(H,116,127)(H,117,128)(H,118,129)
InChIKeyZZHDADPAKHNGHT-UHFFFAOYSA-N
MW1889.01 g/mol
LogP30.04
Rot. Bonds101

About octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate

octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate (PubChem CID 167290124) has the molecular formula C115H214N6O13 and a molecular weight of 1889.01 g/mol. Its IUPAC name is octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate.

Molecular Properties

Compound Nameoctan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate
PubChem CID167290124
Molecular FormulaC115H214N6O13
Molecular Weight1889.01 g/mol
Exact Mass1887.63
IUPAC Nameoctan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate
SMILESCCCCCCCCCCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCCCCCCC(=O)OC(CCC)CCCC)cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCCCCCCC(=O)OC(CCC)CCCC)c1
InChIInChI=1S/C115H214N6O13/c1-12-23-29-30-31-32-33-39-50-61-88-119(89-62-51-40-34-45-56-80-108(122)130-103(70-18-7)75-24-13-2)94-67-85-116-113(127)100-97-101(114(128)117-86-68-95-120(90-63-52-41-35-46-57-81-109(123)131-104(71-19-8)76-25-14-3)91-64-53-42-36-47-58-82-110(124)132-105(72-20-9)77-26-15-4)99-102(98-100)115(129)118-87-69-96-121(92-65-54-43-37-48-59-83-111(125)133-106(73-21-10)78-27-16-5)93-66-55-44-38-49-60-84-112(126)134-107(74-22-11)79-28-17-6/h97-99,103-107H,12-96H2,1-11H3,(H,116,127)(H,117,128)(H,118,129)
InChIKeyZZHDADPAKHNGHT-UHFFFAOYSA-N
XLogP30.04
TPSA228.52 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds101
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.01
LogP ≤ 530.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate with MolForge

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Related Compounds

3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate
CID 168955531
dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
CID 146180730
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octan-4-yl octadecanoate
CID 57168711
nonyl 8-[2-hydroxyethyl-(8-octan-4-yloxy-8-oxooctyl)amino]octanoate
CID 146184390
2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate
CID 174289529

Frequently Asked Questions

What is the IUPAC name of octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate?
The IUPAC name of octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate (CID 167290124) is octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate.
What is the SMILES notation for octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate?
The canonical SMILES for octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate is CCCCCCCCCCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCCCCCCC(=O)OC(CCC)CCCC)cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CCC)CCCC)CCCCCCCCC(=O)OC(CCC)CCCC)c1.
What is the InChIKey of octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate?
The InChIKey is ZZHDADPAKHNGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H214N6O13/c1-12-23-29-30-31-32-33-39-50-61-88-119(89-62-51-40-34-45-56-80-108(122)130-103(70-18-7)75-24-13-2)94-67-85-116-113(127)100-97-101(114(128)117-86-68-95-120(90-63-52-41-35-46-57-81-109(123)131-104(71-19-8)76-25-14-3)91-64-53-42-36-47-58-82-110(124)132-105(72-20-9)77-26-15-4)99-102(98-100)115(129)118-87-69-96-121(92-65-54-43-37-48-59-83-111(125)133-106(73-21-10)78-27-16-5)93-66-55-44-38-49-60-84-112(126)134-107(74-22-11)79-28-17-6/h97-99,103-107H,12-96H2,1-11H3,(H,116,127)(H,117,128)(H,118,129).
What are the key properties of octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate?
octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate has a molecular weight of 1889.01 g/mol, XLogP of 30.04, 101 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate is sourced from PubChem (CID 167290124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).