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

C34H50N3O6S+ — CID 135496773

IUPACN,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCOc1ccc([C@H]2C[C@@H](O[C@@H]3C[C@H]4CC[C@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)O[N+](=O)C2=C=N)cc1
InChIInChI=1S/C34H50N3O6S/c1-33(2)25-18-19-34(33,23-44(39,40)36(26-10-6-4-7-11-26)27-12-8-5-9-13-27)31(20-25)42-32-21-29(30(22-35)37(38)43-32)24-14-16-28(41-3)17-15-24/h14-17,25-27,29,31-32,35H,4-13,18-21,23H2,1-3H3/q+1/t25-,29-,31-,32+,34-/m1/s1
InChIKeySUGGVECMHSANLQ-SIZPVSJZSA-N
MW628.86 g/mol
LogP6.86
Rot. Bonds9

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

N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 135496773) has the molecular formula C34H50N3O6S+ and a molecular weight of 628.86 g/mol. Its IUPAC name is N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-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,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID135496773
Molecular FormulaC34H50N3O6S+
Molecular Weight628.86 g/mol
Exact Mass628.34
IUPAC NameN,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCOc1ccc([C@H]2C[C@@H](O[C@@H]3C[C@H]4CC[C@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)O[N+](=O)C2=C=N)cc1
InChIInChI=1S/C34H50N3O6S/c1-33(2)25-18-19-34(33,23-44(39,40)36(26-10-6-4-7-11-26)27-12-8-5-9-13-27)31(20-25)42-32-21-29(30(22-35)37(38)43-32)24-14-16-28(41-3)17-15-24/h14-17,25-27,29,31-32,35H,4-13,18-21,23H2,1-3H3/q+1/t25-,29-,31-,32+,34-/m1/s1
InChIKeySUGGVECMHSANLQ-SIZPVSJZSA-N
XLogP6.86
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-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,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-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,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 135496773) is N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-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,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-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,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is COc1ccc([C@H]2C[C@@H](O[C@@H]3C[C@H]4CC[C@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)O[N+](=O)C2=C=N)cc1.
What is the InChIKey of N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is SUGGVECMHSANLQ-SIZPVSJZSA-N. The full InChI is InChI=1S/C34H50N3O6S/c1-33(2)25-18-19-34(33,23-44(39,40)36(26-10-6-4-7-11-26)27-12-8-5-9-13-27)31(20-25)42-32-21-29(30(22-35)37(38)43-32)24-14-16-28(41-3)17-15-24/h14-17,25-27,29,31-32,35H,4-13,18-21,23H2,1-3H3/q+1/t25-,29-,31-,32+,34-/m1/s1.
What are the key properties of N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 628.86 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 135496773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).