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

C60H66F52N2O5 — CID 168943890

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)propyl-octanoylamino]tridecanedioate
SMILESCCCCCCCC(=O)N(CCCN(C)C)C(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/C60H66F52N2O5/c1-4-5-6-7-12-18-34(115)114(30-15-29-113(2)3)31(16-10-8-13-19-35(116)118-32(21-25-37(61,62)41(69,70)45(77,78)49(85,86)53(93,94)57(101,102)103)22-26-38(63,64)42(71,72)46(79,80)50(87,88)54(95,96)58(104,105)106)17-11-9-14-20-36(117)119-33(23-27-39(65,66)43(73,74)47(81,82)51(89,90)55(97,98)59(107,108)109)24-28-40(67,68)44(75,76)48(83,84)52(91,92)56(99,100)60(110,111)112/h31-33H,4-30H2,1-3H3
InChIKeyYDPPWFUOXWDBNQ-UHFFFAOYSA-N
MW1883.09 g/mol
LogP25.30
Rot. Bonds53

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)propyl-octanoylamino]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)propyl-octanoylamino]tridecanedioate (PubChem CID 168943890) has the molecular formula C60H66F52N2O5 and a molecular weight of 1883.09 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)propyl-octanoylamino]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)propyl-octanoylamino]tridecanedioate
PubChem CID168943890
Molecular FormulaC60H66F52N2O5
Molecular Weight1883.09 g/mol
Exact Mass1882.41
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)propyl-octanoylamino]tridecanedioate
SMILESCCCCCCCC(=O)N(CCCN(C)C)C(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/C60H66F52N2O5/c1-4-5-6-7-12-18-34(115)114(30-15-29-113(2)3)31(16-10-8-13-19-35(116)118-32(21-25-37(61,62)41(69,70)45(77,78)49(85,86)53(93,94)57(101,102)103)22-26-38(63,64)42(71,72)46(79,80)50(87,88)54(95,96)58(104,105)106)17-11-9-14-20-36(117)119-33(23-27-39(65,66)43(73,74)47(81,82)51(89,90)55(97,98)59(107,108)109)24-28-40(67,68)44(75,76)48(83,84)52(91,92)56(99,100)60(110,111)112/h31-33H,4-30H2,1-3H3
InChIKeyYDPPWFUOXWDBNQ-UHFFFAOYSA-N
XLogP25.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001883.09
LogP ≤ 525.30
H-Bond Donors ≤ 50
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)propyl-octanoylamino]tridecanedioate with MolForge

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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)propyl-octanoylamino]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)propyl-octanoylamino]tridecanedioate (CID 168943890) 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)propyl-octanoylamino]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)propyl-octanoylamino]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)propyl-octanoylamino]tridecanedioate is CCCCCCCC(=O)N(CCCN(C)C)C(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)propyl-octanoylamino]tridecanedioate?
The InChIKey is YDPPWFUOXWDBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66F52N2O5/c1-4-5-6-7-12-18-34(115)114(30-15-29-113(2)3)31(16-10-8-13-19-35(116)118-32(21-25-37(61,62)41(69,70)45(77,78)49(85,86)53(93,94)57(101,102)103)22-26-38(63,64)42(71,72)46(79,80)50(87,88)54(95,96)58(104,105)106)17-11-9-14-20-36(117)119-33(23-27-39(65,66)43(73,74)47(81,82)51(89,90)55(97,98)59(107,108)109)24-28-40(67,68)44(75,76)48(83,84)52(91,92)56(99,100)60(110,111)112/h31-33H,4-30H2,1-3H3.
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)propyl-octanoylamino]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)propyl-octanoylamino]tridecanedioate has a molecular weight of 1883.09 g/mol, XLogP of 25.30, 53 rotatable bonds, 0 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)propyl-octanoylamino]tridecanedioate is sourced from PubChem (CID 168943890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).