N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium

C20H34N2O3S — CID 87997530

IUPACN-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium
SMILESC=CCC(c1ccccc1)[N+](C)(C)CC.O=S(=O)([O-])NC1CCCCC1
InChIInChI=1S/C14H22N.C6H13NO3S/c1-5-10-14(15(3,4)6-2)13-11-8-7-9-12-13;8-11(9,10)7-6-4-2-1-3-5-6/h5,7-9,11-12,14H,1,6,10H2,2-4H3;6-7H,1-5H2,(H,8,9,10)/q+1;/p-1
InChIKeySAHCKAUJILCEGG-UHFFFAOYSA-M
MW382.57 g/mol
LogP3.77
Rot. Bonds7

About N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium

N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium (PubChem CID 87997530) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium.

Molecular Properties

Compound NameN-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium
PubChem CID87997530
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC NameN-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium
SMILESC=CCC(c1ccccc1)[N+](C)(C)CC.O=S(=O)([O-])NC1CCCCC1
InChIInChI=1S/C14H22N.C6H13NO3S/c1-5-10-14(15(3,4)6-2)13-11-8-7-9-12-13;8-11(9,10)7-6-4-2-1-3-5-6/h5,7-9,11-12,14H,1,6,10H2,2-4H3;6-7H,1-5H2,(H,8,9,10)/q+1;/p-1
InChIKeySAHCKAUJILCEGG-UHFFFAOYSA-M
XLogP3.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexylsulfamate;triphenylsulfanium
CID 87267054
N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide
CID 173165953
calcium N-cyclohexylsulfamate
CID 23616622
magnesium bis(N-cyclohexylsulfamate)
CID 76970195
calcium bis(N-cyclohexylsulfamate)
CID 8752
calcium;N-cyclohexylsulfamate;dihydrate
CID 23618481
N-[cyclohexyl(phenyl)methyl]prop-2-en-1-amine
CID 43110950
N-cyclohexylprop-2-ene-1-sulfonamide
CID 78925210
(Z)-N-cyclohexyl-2-phenylethenesulfonamide
CID 2458985
N-(1-phenylethyl)cyclododecanamine
CID 60662638
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
2-cycloheptyl-N-methyl-2-phenylethanamine
CID 82934094

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium?
The IUPAC name of N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium (CID 87997530) is N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium.
What is the SMILES notation for N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium?
The canonical SMILES for N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium is C=CCC(c1ccccc1)[N+](C)(C)CC.O=S(=O)([O-])NC1CCCCC1.
What is the InChIKey of N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium?
The InChIKey is SAHCKAUJILCEGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N.C6H13NO3S/c1-5-10-14(15(3,4)6-2)13-11-8-7-9-12-13;8-11(9,10)7-6-4-2-1-3-5-6/h5,7-9,11-12,14H,1,6,10H2,2-4H3;6-7H,1-5H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium?
N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium has a molecular weight of 382.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium is sourced from PubChem (CID 87997530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).