3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane

C14H32ClN2+ — CID 143989023

IUPAC3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane
SMILESCC.C[N+](C)(C)CCCC1(NCl)CCCCC1
InChIInChI=1S/C12H26ClN2.C2H6/c1-15(2,3)11-7-10-12(14-13)8-5-4-6-9-12;1-2/h14H,4-11H2,1-3H3;1-2H3/q+1;
InChIKeyMBIOIERCZPYANW-UHFFFAOYSA-N
MW263.88 g/mol
LogP3.95
Rot. Bonds5

About 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane

3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane (PubChem CID 143989023) has the molecular formula C14H32ClN2+ and a molecular weight of 263.88 g/mol. Its IUPAC name is 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane.

Molecular Properties

Compound Name3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane
PubChem CID143989023
Molecular FormulaC14H32ClN2+
Molecular Weight263.88 g/mol
Exact Mass263.22
IUPAC Name3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane
SMILESCC.C[N+](C)(C)CCCC1(NCl)CCCCC1
InChIInChI=1S/C12H26ClN2.C2H6/c1-15(2,3)11-7-10-12(14-13)8-5-4-6-9-12;1-2/h14H,4-11H2,1-3H3;1-2H3/q+1;
InChIKeyMBIOIERCZPYANW-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-chloro-1-ethylcycloheptan-1-amine
CID 142970343
1-butyl-N-ethylcyclohexan-1-amine
CID 581106
N-chloro-1-[[1-(chloroamino)cyclopentyl]methoxymethoxymethyl]cyclopentan-1-amine
CID 162705588
1-(chloromethyl)-N-propan-2-ylcyclohexan-1-amine
CID 65024608
N-ethyl-1-propylcyclohexan-1-amine
CID 581031
tert-butyl N-[1-(3-hydroxypropyl)cyclohexyl]carbamate
CID 99988243
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
(4-chloro-4-methylpentyl)-trimethylazanium
CID 2780483
N-butyl-1-ethylcyclohexan-1-amine
CID 163975014
tert-butyl N-[1-[4-(methylamino)butyl]cyclohexyl]carbamate
CID 115071731

Frequently Asked Questions

What is the IUPAC name of 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane?
The IUPAC name of 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane (CID 143989023) is 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane.
What is the SMILES notation for 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane?
The canonical SMILES for 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane is CC.C[N+](C)(C)CCCC1(NCl)CCCCC1.
What is the InChIKey of 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane?
The InChIKey is MBIOIERCZPYANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClN2.C2H6/c1-15(2,3)11-7-10-12(14-13)8-5-4-6-9-12;1-2/h14H,4-11H2,1-3H3;1-2H3/q+1;.
What are the key properties of 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane?
3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane has a molecular weight of 263.88 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(chloroamino)cyclohexyl]propyl-trimethylazanium;ethane is sourced from PubChem (CID 143989023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).