2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate

C199H398N14O16 — CID 160696584

IUPAC2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate
SMILESCC.CCCCCCCCCCCCCCCOC(=O)CCCN(C)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCOC(=O)CCCNCCCN(C)CCCC(=O)OCCCCCCCCCCCCCCC.CCCCCCCCCCCCNC(=O)CN(CCCCN(CCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC)CCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C94H188N10O6.C61H120N2O6.C42H84N2O4.C2H6/c1-7-13-19-25-31-37-43-49-55-61-71-95-89(105)83-101(79-69-81-103(85-91(107)97-73-63-57-51-45-39-33-27-21-15-9-3)86-92(108)98-74-64-58-52-46-40-34-28-22-16-10-4)77-67-68-78-102(84-90(106)96-72-62-56-50-44-38-32-26-20-14-8-2)80-70-82-104(87-93(109)99-75-65-59-53-47-41-35-29-23-17-11-5)88-94(110)100-76-66-60-54-48-42-36-30-24-18-12-6;1-5-8-11-14-17-20-23-26-29-32-35-38-41-56-67-59(64)48-44-51-62(4)52-47-55-63(53-45-49-60(65)68-57-42-39-36-33-30-27-24-21-18-15-12-9-6-2)54-46-50-61(66)69-58-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-47-41(45)33-30-35-43-36-32-38-44(3)37-31-34-42(46)48-40-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2/h7-88H2,1-6H3,(H,95,105)(H,96,106)(H,97,107)(H,98,108)(H,99,109)(H,100,110);5-58H2,1-4H3;43H,4-40H2,1-3H3;1-2H3
InChIKeyRQBPGJHQSVQPHN-UHFFFAOYSA-N
MW3243.46 g/mol
LogP52.58
Rot. Bonds189

About 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate

2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate (PubChem CID 160696584) has the molecular formula C199H398N14O16 and a molecular weight of 3243.46 g/mol. Its IUPAC name is 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate.

Molecular Properties

Compound Name2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate
PubChem CID160696584
Molecular FormulaC199H398N14O16
Molecular Weight3243.46 g/mol
Exact Mass3241.08
IUPAC Name2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate
SMILESCC.CCCCCCCCCCCCCCCOC(=O)CCCN(C)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCOC(=O)CCCNCCCN(C)CCCC(=O)OCCCCCCCCCCCCCCC.CCCCCCCCCCCCNC(=O)CN(CCCCN(CCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC)CCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C94H188N10O6.C61H120N2O6.C42H84N2O4.C2H6/c1-7-13-19-25-31-37-43-49-55-61-71-95-89(105)83-101(79-69-81-103(85-91(107)97-73-63-57-51-45-39-33-27-21-15-9-3)86-92(108)98-74-64-58-52-46-40-34-28-22-16-10-4)77-67-68-78-102(84-90(106)96-72-62-56-50-44-38-32-26-20-14-8-2)80-70-82-104(87-93(109)99-75-65-59-53-47-41-35-29-23-17-11-5)88-94(110)100-76-66-60-54-48-42-36-30-24-18-12-6;1-5-8-11-14-17-20-23-26-29-32-35-38-41-56-67-59(64)48-44-51-62(4)52-47-55-63(53-45-49-60(65)68-57-42-39-36-33-30-27-24-21-18-15-12-9-6-2)54-46-50-61(66)69-58-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-47-41(45)33-30-35-43-36-32-38-44(3)37-31-34-42(46)48-40-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2/h7-88H2,1-6H3,(H,95,105)(H,96,106)(H,97,107)(H,98,108)(H,99,109)(H,100,110);5-58H2,1-4H3;43H,4-40H2,1-3H3;1-2H3
InChIKeyRQBPGJHQSVQPHN-UHFFFAOYSA-N
XLogP52.58
TPSA340.81 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds189
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003243.46
LogP ≤ 552.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate
CID 137362794
dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;dodecyl 4-[3-[(4-dodecoxy-4-oxobutyl)-methylamino]propylamino]butanoate;dodecyl 4-[4-[[3-[(4-dodecoxy-4-oxobutyl)-(4-oxo-4-tridecoxybutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate
CID 159015987
dodecyl 4-[4-[[3-[bis(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate;dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;ethane
CID 159054804
nonyl 4-(nonylamino)butanoate
CID 142432007
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate
CID 176630370
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
undecyl 3-[2-[3-[2-[[3-[2-[[2-(dodecylamino)-2-oxoethyl]-(2-hydroxytetradecyl)amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]ethyl-tetradecylamino]propanoate
CID 168851315
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate?
The IUPAC name of 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate (CID 160696584) is 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate.
What is the SMILES notation for 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate?
The canonical SMILES for 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate is CC.CCCCCCCCCCCCCCCOC(=O)CCCN(C)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCOC(=O)CCCNCCCN(C)CCCC(=O)OCCCCCCCCCCCCCCC.CCCCCCCCCCCCNC(=O)CN(CCCCN(CCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC)CCCN(CC(=O)NCCCCCCCCCCCC)CC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate?
The InChIKey is RQBPGJHQSVQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H188N10O6.C61H120N2O6.C42H84N2O4.C2H6/c1-7-13-19-25-31-37-43-49-55-61-71-95-89(105)83-101(79-69-81-103(85-91(107)97-73-63-57-51-45-39-33-27-21-15-9-3)86-92(108)98-74-64-58-52-46-40-34-28-22-16-10-4)77-67-68-78-102(84-90(106)96-72-62-56-50-44-38-32-26-20-14-8-2)80-70-82-104(87-93(109)99-75-65-59-53-47-41-35-29-23-17-11-5)88-94(110)100-76-66-60-54-48-42-36-30-24-18-12-6;1-5-8-11-14-17-20-23-26-29-32-35-38-41-56-67-59(64)48-44-51-62(4)52-47-55-63(53-45-49-60(65)68-57-42-39-36-33-30-27-24-21-18-15-12-9-6-2)54-46-50-61(66)69-58-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-47-41(45)33-30-35-43-36-32-38-44(3)37-31-34-42(46)48-40-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2/h7-88H2,1-6H3,(H,95,105)(H,96,106)(H,97,107)(H,98,108)(H,99,109)(H,100,110);5-58H2,1-4H3;43H,4-40H2,1-3H3;1-2H3.
What are the key properties of 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate?
2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate has a molecular weight of 3243.46 g/mol, XLogP of 52.58, 189 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate is sourced from PubChem (CID 160696584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).