2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate

C98H190N4O9 — CID 170161756

IUPAC2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCN(CCCCN1CC2CN(CCCCN(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CC(C1)O2)CCC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C98H190N4O9/c1-9-17-25-33-41-49-61-89(62-50-42-34-26-18-10-2)85-107-95(103)69-77-99(78-70-96(104)108-86-90(63-51-43-35-27-19-11-3)64-52-44-36-28-20-12-4)73-57-59-75-101-81-93-83-102(84-94(82-101)111-93)76-60-58-74-100(79-71-97(105)109-87-91(65-53-45-37-29-21-13-5)66-54-46-38-30-22-14-6)80-72-98(106)110-88-92(67-55-47-39-31-23-15-7)68-56-48-40-32-24-16-8/h89-94H,9-88H2,1-8H3
InChIKeyUZDHJWMHGPMAHY-UHFFFAOYSA-N
MW1568.62 g/mol
LogP26.74
Rot. Bonds86

About 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate

2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate (PubChem CID 170161756) has the molecular formula C98H190N4O9 and a molecular weight of 1568.62 g/mol. Its IUPAC name is 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate
PubChem CID170161756
Molecular FormulaC98H190N4O9
Molecular Weight1568.62 g/mol
Exact Mass1567.45
IUPAC Name2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCN(CCCCN1CC2CN(CCCCN(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CC(C1)O2)CCC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C98H190N4O9/c1-9-17-25-33-41-49-61-89(62-50-42-34-26-18-10-2)85-107-95(103)69-77-99(78-70-96(104)108-86-90(63-51-43-35-27-19-11-3)64-52-44-36-28-20-12-4)73-57-59-75-101-81-93-83-102(84-94(82-101)111-93)76-60-58-74-100(79-71-97(105)109-87-91(65-53-45-37-29-21-13-5)66-54-46-38-30-22-14-6)80-72-98(106)110-88-92(67-55-47-39-31-23-15-7)68-56-48-40-32-24-16-8/h89-94H,9-88H2,1-8H3
InChIKeyUZDHJWMHGPMAHY-UHFFFAOYSA-N
XLogP26.74
TPSA127.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds86
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.62
LogP ≤ 526.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate with MolForge

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Related Compounds

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2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
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2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
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Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate?
The IUPAC name of 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate (CID 170161756) is 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate?
The canonical SMILES for 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate is CCCCCCCCC(CCCCCCCC)COC(=O)CCN(CCCCN1CC2CN(CCCCN(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CC(C1)O2)CCC(=O)OCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate?
The InChIKey is UZDHJWMHGPMAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H190N4O9/c1-9-17-25-33-41-49-61-89(62-50-42-34-26-18-10-2)85-107-95(103)69-77-99(78-70-96(104)108-86-90(63-51-43-35-27-19-11-3)64-52-44-36-28-20-12-4)73-57-59-75-101-81-93-83-102(84-94(82-101)111-93)76-60-58-74-100(79-71-97(105)109-87-91(65-53-45-37-29-21-13-5)66-54-46-38-30-22-14-6)80-72-98(106)110-88-92(67-55-47-39-31-23-15-7)68-56-48-40-32-24-16-8/h89-94H,9-88H2,1-8H3.
What are the key properties of 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate?
2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate has a molecular weight of 1568.62 g/mol, XLogP of 26.74, 86 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 170161756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).