2-chloroethyl(cycloheptylmethyl)azanium chloride

C10H21Cl2N — CID 18316106

IUPAC2-chloroethyl(cycloheptylmethyl)azanium chloride
SMILESClCC[NH2+]CC1CCCCCC1.[Cl-]
InChIInChI=1S/C10H20ClN.ClH/c11-7-8-12-9-10-5-3-1-2-4-6-10;/h10,12H,1-9H2;1H
InChIKeyLBCQQYYPJFUWGI-UHFFFAOYSA-N
MW226.19 g/mol
LogP-1.24
Rot. Bonds4

About 2-chloroethyl(cycloheptylmethyl)azanium chloride

2-chloroethyl(cycloheptylmethyl)azanium chloride (PubChem CID 18316106) has the molecular formula C10H21Cl2N and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-chloroethyl(cycloheptylmethyl)azanium chloride.

Molecular Properties

Compound Name2-chloroethyl(cycloheptylmethyl)azanium chloride
PubChem CID18316106
Molecular FormulaC10H21Cl2N
Molecular Weight226.19 g/mol
Exact Mass225.11
IUPAC Name2-chloroethyl(cycloheptylmethyl)azanium chloride
SMILESClCC[NH2+]CC1CCCCCC1.[Cl-]
InChIInChI=1S/C10H20ClN.ClH/c11-7-8-12-9-10-5-3-1-2-4-6-10;/h10,12H,1-9H2;1H
InChIKeyLBCQQYYPJFUWGI-UHFFFAOYSA-N
XLogP-1.24
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(cycloheptylmethyl)azanium chloride?
The IUPAC name of 2-chloroethyl(cycloheptylmethyl)azanium chloride (CID 18316106) is 2-chloroethyl(cycloheptylmethyl)azanium chloride.
What is the SMILES notation for 2-chloroethyl(cycloheptylmethyl)azanium chloride?
The canonical SMILES for 2-chloroethyl(cycloheptylmethyl)azanium chloride is ClCC[NH2+]CC1CCCCCC1.[Cl-].
What is the InChIKey of 2-chloroethyl(cycloheptylmethyl)azanium chloride?
The InChIKey is LBCQQYYPJFUWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClN.ClH/c11-7-8-12-9-10-5-3-1-2-4-6-10;/h10,12H,1-9H2;1H.
What are the key properties of 2-chloroethyl(cycloheptylmethyl)azanium chloride?
2-chloroethyl(cycloheptylmethyl)azanium chloride has a molecular weight of 226.19 g/mol, XLogP of -1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(cycloheptylmethyl)azanium chloride is sourced from PubChem (CID 18316106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).