sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide

C25H37N5NaO13S- — CID 166045608

IUPACsodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide
SMILESO=S(=O)([O-])O.[CH2-][C@H]1OC(OCCOCCOCCn2cc(-c3ccc(C(=O)NCCC(=O)NC)cc3)nn2)[C@H](O)[C@@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C25H36N5O9.Na.H2O4S/c1-16-21(32)22(33)23(34)25(39-16)38-14-13-37-12-11-36-10-9-30-15-19(28-29-30)17-3-5-18(6-4-17)24(35)27-8-7-20(31)26-2;;1-5(2,3)4/h3-6,15-16,21-23,25,32-34H,1,7-14H2,2H3,(H,26,31)(H,27,35);;(H2,1,2,3,4)/q-1;+1;/p-1/t16-,21+,22+,23-,25?;;/m1../s1
InChIKeyBCEPXUHZSRTQGM-YHRWIQASSA-M
MW670.65 g/mol
LogP-5.49
Rot. Bonds15

About sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide

sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide (PubChem CID 166045608) has the molecular formula C25H37N5NaO13S- and a molecular weight of 670.65 g/mol. Its IUPAC name is sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide.

Molecular Properties

Compound Namesodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide
PubChem CID166045608
Molecular FormulaC25H37N5NaO13S-
Molecular Weight670.65 g/mol
Exact Mass670.20
IUPAC Namesodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide
SMILESO=S(=O)([O-])O.[CH2-][C@H]1OC(OCCOCCOCCn2cc(-c3ccc(C(=O)NCCC(=O)NC)cc3)nn2)[C@H](O)[C@@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C25H36N5O9.Na.H2O4S/c1-16-21(32)22(33)23(34)25(39-16)38-14-13-37-12-11-36-10-9-30-15-19(28-29-30)17-3-5-18(6-4-17)24(35)27-8-7-20(31)26-2;;1-5(2,3)4/h3-6,15-16,21-23,25,32-34H,1,7-14H2,2H3,(H,26,31)(H,27,35);;(H2,1,2,3,4)/q-1;+1;/p-1/t16-,21+,22+,23-,25?;;/m1../s1
InChIKeyBCEPXUHZSRTQGM-YHRWIQASSA-M
XLogP-5.49
TPSA263.95 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 5-5.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide?
The IUPAC name of sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide (CID 166045608) is sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide.
What is the SMILES notation for sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide?
The canonical SMILES for sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide is O=S(=O)([O-])O.[CH2-][C@H]1OC(OCCOCCOCCn2cc(-c3ccc(C(=O)NCCC(=O)NC)cc3)nn2)[C@H](O)[C@@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide?
The InChIKey is BCEPXUHZSRTQGM-YHRWIQASSA-M. The full InChI is InChI=1S/C25H36N5O9.Na.H2O4S/c1-16-21(32)22(33)23(34)25(39-16)38-14-13-37-12-11-36-10-9-30-15-19(28-29-30)17-3-5-18(6-4-17)24(35)27-8-7-20(31)26-2;;1-5(2,3)4/h3-6,15-16,21-23,25,32-34H,1,7-14H2,2H3,(H,26,31)(H,27,35);;(H2,1,2,3,4)/q-1;+1;/p-1/t16-,21+,22+,23-,25?;;/m1../s1.
What are the key properties of sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide?
sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide has a molecular weight of 670.65 g/mol, XLogP of -5.49, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen sulfate;N-[3-(methylamino)-3-oxopropyl]-4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanidyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzamide is sourced from PubChem (CID 166045608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).