carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate

C10H22N4O5S — CID 142470323

IUPACcarboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate
SMILESC[N+](CC(=O)O)=C(N)N.O=S(=O)([O-])NC1CCCCC1
InChIInChI=1S/C6H13NO3S.C4H9N3O2/c8-11(9,10)7-6-4-2-1-3-5-6;1-7(4(5)6)2-3(8)9/h6-7H,1-5H2,(H,8,9,10);2H2,1H3,(H4,5,6,8,9)
InChIKeyOLMUZSCJPJTYJW-UHFFFAOYSA-N
MW310.38 g/mol
LogP-1.64
Rot. Bonds4

About carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate

carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate (PubChem CID 142470323) has the molecular formula C10H22N4O5S and a molecular weight of 310.38 g/mol. Its IUPAC name is carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate.

Molecular Properties

Compound Namecarboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate
PubChem CID142470323
Molecular FormulaC10H22N4O5S
Molecular Weight310.38 g/mol
Exact Mass310.13
IUPAC Namecarboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate
SMILESC[N+](CC(=O)O)=C(N)N.O=S(=O)([O-])NC1CCCCC1
InChIInChI=1S/C6H13NO3S.C4H9N3O2/c8-11(9,10)7-6-4-2-1-3-5-6;1-7(4(5)6)2-3(8)9/h6-7H,1-5H2,(H,8,9,10);2H2,1H3,(H4,5,6,8,9)
InChIKeyOLMUZSCJPJTYJW-UHFFFAOYSA-N
XLogP-1.64
TPSA161.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium N-cyclohexylsulfamate
CID 23616622
magnesium bis(N-cyclohexylsulfamate)
CID 76970195
calcium bis(N-cyclohexylsulfamate)
CID 8752
calcium;N-cyclohexylsulfamate;dihydrate
CID 23618481
N-cyclohexylsulfamate;triphenylsulfanium
CID 87267054
disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate
CID 101095767
cycloheptylsulfamoyl carbamate
CID 87698075
(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid
CID 67762243
N-cyclohexyl-4-methylpiperidine-1-sulfonamide
CID 60728637
N-cycloheptylmethanesulfonamide
CID 3113423
cyclononylsulfamic acid
CID 67135870
cyclohexylsulfamic acid;octadecanoic acid
CID 158910337

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate?
The IUPAC name of carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate (CID 142470323) is carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate.
What is the SMILES notation for carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate?
The canonical SMILES for carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate is C[N+](CC(=O)O)=C(N)N.O=S(=O)([O-])NC1CCCCC1.
What is the InChIKey of carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate?
The InChIKey is OLMUZSCJPJTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S.C4H9N3O2/c8-11(9,10)7-6-4-2-1-3-5-6;1-7(4(5)6)2-3(8)9/h6-7H,1-5H2,(H,8,9,10);2H2,1H3,(H4,5,6,8,9).
What are the key properties of carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate?
carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate has a molecular weight of 310.38 g/mol, XLogP of -1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate is sourced from PubChem (CID 142470323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).