N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C33H48N3O5S+ — CID 135507704

IUPACN,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@H]1C[C@H](c3ccccc3)C(=C=N)[N+](=O)O1)C2
InChIInChI=1S/C33H48N3O5S/c1-32(2)25-18-19-33(32,23-42(38,39)35(26-14-8-4-9-15-26)27-16-10-5-11-17-27)30(20-25)40-31-21-28(24-12-6-3-7-13-24)29(22-34)36(37)41-31/h3,6-7,12-13,25-28,30-31,34H,4-5,8-11,14-21,23H2,1-2H3/q+1/t25-,28-,30-,31-,33-/m1/s1
InChIKeyKXOCQVYCJVTQTD-KEKZQYKISA-N
MW598.83 g/mol
LogP6.85
Rot. Bonds8

About N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 135507704) has the molecular formula C33H48N3O5S+ and a molecular weight of 598.83 g/mol. Its IUPAC name is N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID135507704
Molecular FormulaC33H48N3O5S+
Molecular Weight598.83 g/mol
Exact Mass598.33
IUPAC NameN,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@H]1C[C@H](c3ccccc3)C(=C=N)[N+](=O)O1)C2
InChIInChI=1S/C33H48N3O5S/c1-32(2)25-18-19-33(32,23-42(38,39)35(26-14-8-4-9-15-26)27-16-10-5-11-17-27)30(20-25)40-31-21-28(24-12-6-3-7-13-24)29(22-34)36(37)41-31/h3,6-7,12-13,25-28,30-31,34H,4-5,8-11,14-21,23H2,1-2H3/q+1/t25-,28-,30-,31-,33-/m1/s1
InChIKeyKXOCQVYCJVTQTD-KEKZQYKISA-N
XLogP6.85
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 135507704) is N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@H]1C[C@H](c3ccccc3)C(=C=N)[N+](=O)O1)C2.
What is the InChIKey of N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is KXOCQVYCJVTQTD-KEKZQYKISA-N. The full InChI is InChI=1S/C33H48N3O5S/c1-32(2)25-18-19-33(32,23-42(38,39)35(26-14-8-4-9-15-26)27-16-10-5-11-17-27)30(20-25)40-31-21-28(24-12-6-3-7-13-24)29(22-34)36(37)41-31/h3,6-7,12-13,25-28,30-31,34H,4-5,8-11,14-21,23H2,1-2H3/q+1/t25-,28-,30-,31-,33-/m1/s1.
What are the key properties of N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 598.83 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 135507704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).