[(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate

C109H188N6O15 — CID 155383369

IUPAC[(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate
SMILESCCC/C=C\COC(=O)CCCCCCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCCCCCCC(=O)OC/C=C\CCC)cc(C(=O)NCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCCCCCCC(=O)OC/C=C\CCCC)c1
InChIInChI=1S/C109H188N6O15/c1-7-13-19-49-67-94-130-106(121)76-55-42-30-36-48-61-85-115(84-60-47-35-29-41-54-75-105(120)129-93-66-24-18-12-6)88-70-79-112-109(124)100-96-98(107(122)110-77-68-86-113(80-56-43-31-25-37-50-71-101(116)125-89-62-20-14-8-2)81-57-44-32-26-38-51-72-102(117)126-90-63-21-15-9-3)95-99(97-100)108(123)111-78-69-87-114(82-58-45-33-27-39-52-73-103(118)127-91-64-22-16-10-4)83-59-46-34-28-40-53-74-104(119)128-92-65-23-17-11-5/h20-24,49,62-67,95-97H,7-19,25-48,50-61,68-94H2,1-6H3,(H,110,122)(H,111,123)(H,112,124)/b62-20-,63-21-,64-22-,65-23-,66-24-,67-49-
InChIKeyJZSAHUIVSLEQNT-AYZRPUGTSA-N
MW1822.73 g/mol
LogP25.12
Rot. Bonds94

About [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate

[(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate (PubChem CID 155383369) has the molecular formula C109H188N6O15 and a molecular weight of 1822.73 g/mol. Its IUPAC name is [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate.

Molecular Properties

Compound Name[(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate
PubChem CID155383369
Molecular FormulaC109H188N6O15
Molecular Weight1822.73 g/mol
Exact Mass1821.41
IUPAC Name[(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate
SMILESCCC/C=C\COC(=O)CCCCCCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCCCCCCC(=O)OC/C=C\CCC)cc(C(=O)NCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCCCCCCC(=O)OC/C=C\CCCC)c1
InChIInChI=1S/C109H188N6O15/c1-7-13-19-49-67-94-130-106(121)76-55-42-30-36-48-61-85-115(84-60-47-35-29-41-54-75-105(120)129-93-66-24-18-12-6)88-70-79-112-109(124)100-96-98(107(122)110-77-68-86-113(80-56-43-31-25-37-50-71-101(116)125-89-62-20-14-8-2)81-57-44-32-26-38-51-72-102(117)126-90-63-21-15-9-3)95-99(97-100)108(123)111-78-69-87-114(82-58-45-33-27-39-52-73-103(118)127-91-64-22-16-10-4)83-59-46-34-28-40-53-74-104(119)128-92-65-23-17-11-5/h20-24,49,62-67,95-97H,7-19,25-48,50-61,68-94H2,1-6H3,(H,110,122)(H,111,123)(H,112,124)/b62-20-,63-21-,64-22-,65-23-,66-24-,67-49-
InChIKeyJZSAHUIVSLEQNT-AYZRPUGTSA-N
XLogP25.12
TPSA254.82 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds94
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.73
LogP ≤ 525.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate with MolForge

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Related Compounds

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
[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 170227784
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377
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
[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278364
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
[(Z)-non-2-enyl] decanoate
CID 88564768
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate
CID 168955531
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138

Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate?
The IUPAC name of [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate (CID 155383369) is [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate.
What is the SMILES notation for [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate?
The canonical SMILES for [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate is CCC/C=C\COC(=O)CCCCCCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCCCCCCC(=O)OC/C=C\CCC)cc(C(=O)NCCCN(CCCCCCCCC(=O)OC/C=C\CCC)CCCCCCCCC(=O)OC/C=C\CCCC)c1.
What is the InChIKey of [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate?
The InChIKey is JZSAHUIVSLEQNT-AYZRPUGTSA-N. The full InChI is InChI=1S/C109H188N6O15/c1-7-13-19-49-67-94-130-106(121)76-55-42-30-36-48-61-85-115(84-60-47-35-29-41-54-75-105(120)129-93-66-24-18-12-6)88-70-79-112-109(124)100-96-98(107(122)110-77-68-86-113(80-56-43-31-25-37-50-71-101(116)125-89-62-20-14-8-2)81-57-44-32-26-38-51-72-102(117)126-90-63-21-15-9-3)95-99(97-100)108(123)111-78-69-87-114(82-58-45-33-27-39-52-73-103(118)127-91-64-22-16-10-4)83-59-46-34-28-40-53-74-104(119)128-92-65-23-17-11-5/h20-24,49,62-67,95-97H,7-19,25-48,50-61,68-94H2,1-6H3,(H,110,122)(H,111,123)(H,112,124)/b62-20-,63-21-,64-22-,65-23-,66-24-,67-49-.
What are the key properties of [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate?
[(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate has a molecular weight of 1822.73 g/mol, XLogP of 25.12, 94 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate is sourced from PubChem (CID 155383369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).