5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide

C98H184N2O37SSi7 — CID 10701782

About 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide (PubChem CID 10701782) has the molecular formula C98H184N2O37SSi7 and a molecular weight of 2211.20 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide
• PubChem CID: 10701782
• Molecular Formula: C98H184N2O37SSi7
• Molecular Weight: 2211.20 g/mol
• Exact Mass: 2209.07
• IUPAC Name: 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCO[C@H]3[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]([C@@H]3O)[C@@H](CO[Si](C)(C)C(C)(C)C)O4)O[C@@H]%10CO[Si](C)(C)C(C)(C)C)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)cccc12
• InChI: InChI=1S/C98H184N2O37SSi7/c1-92(2,3)139(24,25)117-46-56-77-64(101)70(107)86(124-56)132-79-58(48-119-141(28,29)94(7,8)9)126-88(72(109)66(79)103)134-81-60(50-121-143(32,33)96(13,14)15)128-90(74(111)68(81)105)136-83-62(52-123-145(36,37)98(19,20)21)130-91(84(76(83)113)116-45-44-99-138(114,115)63-43-39-40-53-54(63)41-38-42-55(53)100(22)23)137-82-61(51-122-144(34,35)97(16,17)18)129-89(75(112)69(82)106)135-80-59(49-120-142(30,31)95(10,11)12)127-87(73(110)67(80)104)133-78-57(47-118-140(26,27)93(4,5)6)125-85(131-77)71(108)65(78)102/h38-43,56-62,64-91,99,101-113H,44-52H2,1-37H3/t56-,57-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1
• InChIKey: JRADXDWITNGTBG-BWBYQXSNSA-N
• XLogP: 8.20
• TPSA: 515.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2211.20
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide?

The IUPAC name of 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide (CID 10701782) is 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide.

What is the SMILES notation for 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide?

The canonical SMILES for 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCO[C@H]3[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]([C@@H]3O)[C@@H](CO[Si](C)(C)C(C)(C)C)O4)O[C@@H]%10CO[Si](C)(C)C(C)(C)C)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)cccc12.

What is the InChIKey of 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide?

The InChIKey is JRADXDWITNGTBG-BWBYQXSNSA-N. The full InChI is InChI=1S/C98H184N2O37SSi7/c1-92(2,3)139(24,25)117-46-56-77-64(101)70(107)86(124-56)132-79-58(48-119-141(28,29)94(7,8)9)126-88(72(109)66(79)103)134-81-60(50-121-143(32,33)96(13,14)15)128-90(74(111)68(81)105)136-83-62(52-123-145(36,37)98(19,20)21)130-91(84(76(83)113)116-45-44-99-138(114,115)63-43-39-40-53-54(63)41-38-42-55(53)100(22)23)137-82-61(51-122-144(34,35)97(16,17)18)129-89(75(112)69(82)106)135-80-59(49-120-142(30,31)95(10,11)12)127-87(73(110)67(80)104)133-78-57(47-118-140(26,27)93(4,5)6)125-85(131-77)71(108)65(78)102/h38-43,56-62,64-91,99,101-113H,44-52H2,1-37H3/t56-,57-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1.

What are the key properties of 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide?

5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide has a molecular weight of 2211.20 g/mol, XLogP of 8.20, 28 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-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]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 10701782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).