bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate

C52H52F52N2O4 — CID 168943878

IUPACbis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate
SMILESCN(C)CCCNC(CCCCCC(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H52F52N2O4/c1-106(2)23-9-22-105-24(10-5-3-7-12-27(107)109-25(14-18-29(53,54)33(61,62)37(69,70)41(77,78)45(85,86)49(93,94)95)15-19-30(55,56)34(63,64)38(71,72)42(79,80)46(87,88)50(96,97)98)11-6-4-8-13-28(108)110-26(16-20-31(57,58)35(65,66)39(73,74)43(81,82)47(89,90)51(99,100)101)17-21-32(59,60)36(67,68)40(75,76)44(83,84)48(91,92)52(102,103)104/h24-26,105H,3-23H2,1-2H3
InChIKeyUGSHOFFYWHCZRH-UHFFFAOYSA-N
MW1756.89 g/mol
LogP22.70
Rot. Bonds47

About bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate

bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate (PubChem CID 168943878) has the molecular formula C52H52F52N2O4 and a molecular weight of 1756.89 g/mol. Its IUPAC name is bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate.

Molecular Properties

Compound Namebis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate
PubChem CID168943878
Molecular FormulaC52H52F52N2O4
Molecular Weight1756.89 g/mol
Exact Mass1756.31
IUPAC Namebis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate
SMILESCN(C)CCCNC(CCCCCC(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H52F52N2O4/c1-106(2)23-9-22-105-24(10-5-3-7-12-27(107)109-25(14-18-29(53,54)33(61,62)37(69,70)41(77,78)45(85,86)49(93,94)95)15-19-30(55,56)34(63,64)38(71,72)42(79,80)46(87,88)50(96,97)98)11-6-4-8-13-28(108)110-26(16-20-31(57,58)35(65,66)39(73,74)43(81,82)47(89,90)51(99,100)101)17-21-32(59,60)36(67,68)40(75,76)44(83,84)48(91,92)52(102,103)104/h24-26,105H,3-23H2,1-2H3
InChIKeyUGSHOFFYWHCZRH-UHFFFAOYSA-N
XLogP22.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001756.89
LogP ≤ 522.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate with MolForge

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Related Compounds

Heptadecan-9-yl 8-((8-(nonyloxy)-8-oxooctyl)(4,4,4-trifluorobutyl)amino)octanoate
CID 126717598
Nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate
CID 155451946
Hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
CID 155719881
Nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167036922
Octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
CID 167389163
Pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
CID 167418890
Bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 168943884
Bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propyl-octanoylamino]tridecanedioate
CID 168943890
Bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate
CID 168943899
Heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate
CID 169107533
Nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170227678
3-Butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
CID 175996987

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate?
The IUPAC name of bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate (CID 168943878) is bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate.
What is the SMILES notation for bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate?
The canonical SMILES for bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate is CN(C)CCCNC(CCCCCC(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate?
The InChIKey is UGSHOFFYWHCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52F52N2O4/c1-106(2)23-9-22-105-24(10-5-3-7-12-27(107)109-25(14-18-29(53,54)33(61,62)37(69,70)41(77,78)45(85,86)49(93,94)95)15-19-30(55,56)34(63,64)38(71,72)42(79,80)46(87,88)50(96,97)98)11-6-4-8-13-28(108)110-26(16-20-31(57,58)35(65,66)39(73,74)43(81,82)47(89,90)51(99,100)101)17-21-32(59,60)36(67,68)40(75,76)44(83,84)48(91,92)52(102,103)104/h24-26,105H,3-23H2,1-2H3.
What are the key properties of bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate?
bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate has a molecular weight of 1756.89 g/mol, XLogP of 22.70, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate is sourced from PubChem (CID 168943878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).