5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol

C72H102N6O12 — CID 101211770

IUPAC5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol
SMILESCCC1c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc1c(O)c(CN(C)C)c2O
InChIInChI=1S/C72H102N6O12/c1-19-37-43-25-45(63(81)55(61(43)79)31-73(7)8)38(20-2)47-27-49(67(85)57(65(47)83)33-75(11)12)40(22-4)51-29-53(71(89)59(69(51)87)35-77(15)16)42(24-6)54-30-52(70(88)60(72(54)90)36-78(17)18)41(23-5)50-28-48(66(84)58(68(50)86)34-76(13)14)39(21-3)46-26-44(37)62(80)56(64(46)82)32-74(9)10/h25-30,37-42,79-90H,19-24,31-36H2,1-18H3
InChIKeyMWVHVZRUXGGIGN-UHFFFAOYSA-N
MW1243.64 g/mol
LogP12.09
Rot. Bonds18

About 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol

5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol (PubChem CID 101211770) has the molecular formula C72H102N6O12 and a molecular weight of 1243.64 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol.

Molecular Properties

Compound Name5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol
PubChem CID101211770
Molecular FormulaC72H102N6O12
Molecular Weight1243.64 g/mol
Exact Mass1242.76
IUPAC Name5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol
SMILESCCC1c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc1c(O)c(CN(C)C)c2O
InChIInChI=1S/C72H102N6O12/c1-19-37-43-25-45(63(81)55(61(43)79)31-73(7)8)38(20-2)47-27-49(67(85)57(65(47)83)33-75(11)12)40(22-4)51-29-53(71(89)59(69(51)87)35-77(15)16)42(24-6)54-30-52(70(88)60(72(54)90)36-78(17)18)41(23-5)50-28-48(66(84)58(68(50)86)34-76(13)14)39(21-3)46-26-44(37)62(80)56(64(46)82)32-74(9)10/h25-30,37-42,79-90H,19-24,31-36H2,1-18H3
InChIKeyMWVHVZRUXGGIGN-UHFFFAOYSA-N
XLogP12.09
TPSA262.20 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.64
LogP ≤ 512.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol?
The IUPAC name of 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol (CID 101211770) is 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol.
What is the SMILES notation for 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol?
The canonical SMILES for 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol is CCC1c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc(c(O)c(CN(C)C)c2O)C(CC)c2cc1c(O)c(CN(C)C)c2O.
What is the InChIKey of 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol?
The InChIKey is MWVHVZRUXGGIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H102N6O12/c1-19-37-43-25-45(63(81)55(61(43)79)31-73(7)8)38(20-2)47-27-49(67(85)57(65(47)83)33-75(11)12)40(22-4)51-29-53(71(89)59(69(51)87)35-77(15)16)42(24-6)54-30-52(70(88)60(72(54)90)36-78(17)18)41(23-5)50-28-48(66(84)58(68(50)86)34-76(13)14)39(21-3)46-26-44(37)62(80)56(64(46)82)32-74(9)10/h25-30,37-42,79-90H,19-24,31-36H2,1-18H3.
What are the key properties of 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol?
5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol has a molecular weight of 1243.64 g/mol, XLogP of 12.09, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35-hexakis[(dimethylamino)methyl]-2,8,14,20,26,32-hexaethylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol is sourced from PubChem (CID 101211770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).