bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium

C42H66NO7+ — CID 90376055

IUPACbis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium
SMILESCC(C)(CCCCCCO[N+](=O)OCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIInChI=1S/C42H65NO7/c1-41(2,33-19-21-37(39(46)29-33)31-15-13-17-35(44)27-31)23-9-5-7-11-25-49-43(48)50-26-12-8-6-10-24-42(3,4)34-20-22-38(40(47)30-34)32-16-14-18-36(45)28-32/h19-22,29-32,35-36,44-45H,5-18,23-28H2,1-4H3,(H-,46,47)/p+1/t31-,32-,35+,36+/m0/s1
InChIKeyBQHIUFZCIWZNCN-BSTNIHDZSA-O
MW696.99 g/mol
LogP9.93
Rot. Bonds20

About bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium

bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium (PubChem CID 90376055) has the molecular formula C42H66NO7+ and a molecular weight of 696.99 g/mol. Its IUPAC name is bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium.

Molecular Properties

Compound Namebis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium
PubChem CID90376055
Molecular FormulaC42H66NO7+
Molecular Weight696.99 g/mol
Exact Mass696.48
IUPAC Namebis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium
SMILESCC(C)(CCCCCCO[N+](=O)OCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIInChI=1S/C42H65NO7/c1-41(2,33-19-21-37(39(46)29-33)31-15-13-17-35(44)27-31)23-9-5-7-11-25-49-43(48)50-26-12-8-6-10-24-42(3,4)34-20-22-38(40(47)30-34)32-16-14-18-36(45)28-32/h19-22,29-32,35-36,44-45H,5-18,23-28H2,1-4H3,(H-,46,47)/p+1/t31-,32-,35+,36+/m0/s1
InChIKeyBQHIUFZCIWZNCN-BSTNIHDZSA-O
XLogP9.93
TPSA119.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.99
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium?
The IUPAC name of bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium (CID 90376055) is bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium.
What is the SMILES notation for bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium?
The canonical SMILES for bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium is CC(C)(CCCCCCO[N+](=O)OCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1.
What is the InChIKey of bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium?
The InChIKey is BQHIUFZCIWZNCN-BSTNIHDZSA-O. The full InChI is InChI=1S/C42H65NO7/c1-41(2,33-19-21-37(39(46)29-33)31-15-13-17-35(44)27-31)23-9-5-7-11-25-49-43(48)50-26-12-8-6-10-24-42(3,4)34-20-22-38(40(47)30-34)32-16-14-18-36(45)28-32/h19-22,29-32,35-36,44-45H,5-18,23-28H2,1-4H3,(H-,46,47)/p+1/t31-,32-,35+,36+/m0/s1.
What are the key properties of bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium?
bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium has a molecular weight of 696.99 g/mol, XLogP of 9.93, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium is sourced from PubChem (CID 90376055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).