disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate

C54H68N8Na2O11S4 — CID 160566020

IUPACdisodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate
SMILESCCCc1c(OCCCSc2ccc(C(SCc3nn[nH]n3)C(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.CCCc1c(OCCCSc2ccc(C(SCc3nn[nH]n3)C(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.O.[Na+].[Na+]
InChIInChI=1S/2C27H34N4O5S2.2Na.H2O/c2*1-4-6-22-23(12-11-21(18(3)32)26(22)35)36-13-5-14-37-20-9-7-19(8-10-20)27(17(2)15-25(33)34)38-16-24-28-30-31-29-24;;;/h2*7-12,17,27,35H,4-6,13-16H2,1-3H3,(H,33,34)(H,28,29,30,31);;;1H2/q;;2*+1;/p-2
InChIKeyKAKSBIVCSUWWJY-UHFFFAOYSA-L
MW1179.43 g/mol
LogP1.93
Rot. Bonds32

About disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate

disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate (PubChem CID 160566020) has the molecular formula C54H68N8Na2O11S4 and a molecular weight of 1179.43 g/mol. Its IUPAC name is disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate.

Molecular Properties

Compound Namedisodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate
PubChem CID160566020
Molecular FormulaC54H68N8Na2O11S4
Molecular Weight1179.43 g/mol
Exact Mass1178.37
IUPAC Namedisodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate
SMILESCCCc1c(OCCCSc2ccc(C(SCc3nn[nH]n3)C(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.CCCc1c(OCCCSc2ccc(C(SCc3nn[nH]n3)C(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.O.[Na+].[Na+]
InChIInChI=1S/2C27H34N4O5S2.2Na.H2O/c2*1-4-6-22-23(12-11-21(18(3)32)26(22)35)36-13-5-14-37-20-9-7-19(8-10-20)27(17(2)15-25(33)34)38-16-24-28-30-31-29-24;;;/h2*7-12,17,27,35H,4-6,13-16H2,1-3H3,(H,33,34)(H,28,29,30,31);;;1H2/q;;2*+1;/p-2
InChIKeyKAKSBIVCSUWWJY-UHFFFAOYSA-L
XLogP1.93
TPSA313.74 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.43
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate?
The IUPAC name of disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate (CID 160566020) is disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate.
What is the SMILES notation for disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate?
The canonical SMILES for disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate is CCCc1c(OCCCSc2ccc(C(SCc3nn[nH]n3)C(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.CCCc1c(OCCCSc2ccc(C(SCc3nn[nH]n3)C(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.O.[Na+].[Na+].
What is the InChIKey of disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate?
The InChIKey is KAKSBIVCSUWWJY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H34N4O5S2.2Na.H2O/c2*1-4-6-22-23(12-11-21(18(3)32)26(22)35)36-13-5-14-37-20-9-7-19(8-10-20)27(17(2)15-25(33)34)38-16-24-28-30-31-29-24;;;/h2*7-12,17,27,35H,4-6,13-16H2,1-3H3,(H,33,34)(H,28,29,30,31);;;1H2/q;;2*+1;/p-2.
What are the key properties of disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate?
disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate has a molecular weight of 1179.43 g/mol, XLogP of 1.93, 32 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate is sourced from PubChem (CID 160566020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).