bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate

C217H429N7O19 — CID 157348459

IUPACbis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC.CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)C.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C58H114N2O5.C57H112N2O5.C54H108N2O4.C48H95NO5/c1-8-13-18-27-38-48-56(61)60(52-41-51-59(6)7)53(42-32-28-23-25-30-39-49-57(62)64-54(44-34-19-14-9-2)45-35-20-15-10-3)43-33-29-24-26-31-40-50-58(63)65-55(46-36-21-16-11-4)47-37-22-17-12-5;1-8-13-18-21-28-35-45-55(60)59(49-38-48-58(6)7)54(43-33-26-22-24-29-36-46-56(61)63-50-52(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-30-37-47-57(62)64-51-53(40-17-12-5)42-32-20-15-10-3;1-7-11-15-19-27-35-43-51(41-33-17-13-9-3)53(57)59-49-39-31-25-21-23-29-37-45-56(48-47-55(5)6)46-38-30-24-22-26-32-40-50-60-54(58)52(42-34-18-14-10-4)44-36-28-20-16-12-8-2;1-5-9-13-17-19-27-37-45(35-25-15-11-7-3)47(51)53-43-33-23-21-29-39-49(41-31-32-42-50)40-30-22-24-34-44-54-48(52)46(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h53-55H,8-52H2,1-7H3;52-54H,8-51H2,1-7H3;51-52H,7-50H2,1-6H3;45-46,50H,5-44H2,1-4H3
InChIKeyBHGFCIOYEJNYKT-UHFFFAOYSA-N
MW3440.85 g/mol
LogP64.22
Rot. Bonds194

About bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate (PubChem CID 157348459) has the molecular formula C217H429N7O19 and a molecular weight of 3440.85 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
PubChem CID157348459
Molecular FormulaC217H429N7O19
Molecular Weight3440.85 g/mol
Exact Mass3438.28
IUPAC Namebis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC.CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)C.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C58H114N2O5.C57H112N2O5.C54H108N2O4.C48H95NO5/c1-8-13-18-27-38-48-56(61)60(52-41-51-59(6)7)53(42-32-28-23-25-30-39-49-57(62)64-54(44-34-19-14-9-2)45-35-20-15-10-3)43-33-29-24-26-31-40-50-58(63)65-55(46-36-21-16-11-4)47-37-22-17-12-5;1-8-13-18-21-28-35-45-55(60)59(49-38-48-58(6)7)54(43-33-26-22-24-29-36-46-56(61)63-50-52(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-30-37-47-57(62)64-51-53(40-17-12-5)42-32-20-15-10-3;1-7-11-15-19-27-35-43-51(41-33-17-13-9-3)53(57)59-49-39-31-25-21-23-29-37-45-56(48-47-55(5)6)46-38-30-24-22-26-32-40-50-60-54(58)52(42-34-18-14-10-4)44-36-28-20-16-12-8-2;1-5-9-13-17-19-27-37-45(35-25-15-11-7-3)47(51)53-43-33-23-21-29-39-49(41-31-32-42-50)40-30-22-24-34-44-54-48(52)46(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h53-55H,8-52H2,1-7H3;52-54H,8-51H2,1-7H3;51-52H,7-50H2,1-6H3;45-46,50H,5-44H2,1-4H3
InChIKeyBHGFCIOYEJNYKT-UHFFFAOYSA-N
XLogP64.22
TPSA287.45 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds194
Heavy Atoms243
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003440.85
LogP ≤ 564.22
H-Bond Donors ≤ 51
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 bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate (CID 157348459) is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate is CCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC.CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN(C)C.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is BHGFCIOYEJNYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114N2O5.C57H112N2O5.C54H108N2O4.C48H95NO5/c1-8-13-18-27-38-48-56(61)60(52-41-51-59(6)7)53(42-32-28-23-25-30-39-49-57(62)64-54(44-34-19-14-9-2)45-35-20-15-10-3)43-33-29-24-26-31-40-50-58(63)65-55(46-36-21-16-11-4)47-37-22-17-12-5;1-8-13-18-21-28-35-45-55(60)59(49-38-48-58(6)7)54(43-33-26-22-24-29-36-46-56(61)63-50-52(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-30-37-47-57(62)64-51-53(40-17-12-5)42-32-20-15-10-3;1-7-11-15-19-27-35-43-51(41-33-17-13-9-3)53(57)59-49-39-31-25-21-23-29-37-45-56(48-47-55(5)6)46-38-30-24-22-26-32-40-50-60-54(58)52(42-34-18-14-10-4)44-36-28-20-16-12-8-2;1-5-9-13-17-19-27-37-45(35-25-15-11-7-3)47(51)53-43-33-23-21-29-39-49(41-31-32-42-50)40-30-22-24-34-44-54-48(52)46(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h53-55H,8-52H2,1-7H3;52-54H,8-51H2,1-7H3;51-52H,7-50H2,1-6H3;45-46,50H,5-44H2,1-4H3.
What are the key properties of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 3440.85 g/mol, XLogP of 64.22, 194 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 157348459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).