(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

C61H97N3O34+2 — CID 21457858

About (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (PubChem CID 21457858) has the molecular formula C61H97N3O34+2 and a molecular weight of 1416.43 g/mol. Its IUPAC name is (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

Molecular Properties

• Compound Name: (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• PubChem CID: 21457858
• Molecular Formula: C61H97N3O34+2
• Molecular Weight: 1416.43 g/mol
• Exact Mass: 1415.59
• IUPAC Name: (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• SMILES: C[n+]1ccc(-c2cc[n+](CCCCCCCCNC[C@@H]3O[C@@H]4O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1
• InChI: InChI=1S/C61H97N3O34/c1-63-14-8-25(9-15-63)26-10-16-64(17-11-26)13-7-5-3-2-4-6-12-62-18-27-48-34(71)41(78)55(85-27)93-49-28(19-65)87-57(43(80)36(49)73)95-51-30(21-67)89-59(45(82)38(51)75)97-53-32(23-69)91-61(47(84)40(53)77)98-54-33(24-70)90-60(46(83)39(54)76)96-52-31(22-68)88-58(44(81)37(52)74)94-50-29(20-66)86-56(92-48)42(79)35(50)72/h8-11,14-17,27-62,65-84H,2-7,12-13,18-24H2,1H3/q+2/t27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+/m0/s1
• InChIKey: ALMGJFCMOWDTRB-ZQMRRSKASA-N
• XLogP: -11.81
• TPSA: 553.61 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.43
LogP ≤ 5	-11.81
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The IUPAC name of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (CID 21457858) is (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol.

What is the SMILES notation for (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The canonical SMILES for (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is C[n+]1ccc(-c2cc[n+](CCCCCCCCNC[C@@H]3O[C@@H]4O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1.

What is the InChIKey of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

The InChIKey is ALMGJFCMOWDTRB-ZQMRRSKASA-N. The full InChI is InChI=1S/C61H97N3O34/c1-63-14-8-25(9-15-63)26-10-16-64(17-11-26)13-7-5-3-2-4-6-12-62-18-27-48-34(71)41(78)55(85-27)93-49-28(19-65)87-57(43(80)36(49)73)95-51-30(21-67)89-59(45(82)38(51)75)97-53-32(23-69)91-61(47(84)40(53)77)98-54-33(24-70)90-60(46(83)39(54)76)96-52-31(22-68)88-58(44(81)37(52)74)94-50-29(20-66)86-56(92-48)42(79)35(50)72/h8-11,14-17,27-62,65-84H,2-7,12-13,18-24H2,1H3/q+2/t27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+/m0/s1.

What are the key properties of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol?

(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol has a molecular weight of 1416.43 g/mol, XLogP of -11.81, 18 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40R,41S,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[8-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]octylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol is sourced from PubChem (CID 21457858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).