diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride

C8H23Cl5N4 — CID 173334519

IUPACdiamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride
SMILESC=C[N+](N)(N)CCC(Cl)CCCN.Cl.Cl.Cl.[Cl-]
InChIInChI=1S/C8H20ClN4.4ClH/c1-2-13(11,12)7-5-8(9)4-3-6-10;;;;/h2,8H,1,3-7,10-12H2;4*1H/q+1;;;;/p-1
InChIKeyLMERJBPPXRJAQO-UHFFFAOYSA-M
MW352.57 g/mol
LogP-1.30
Rot. Bonds7

About diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride

diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride (PubChem CID 173334519) has the molecular formula C8H23Cl5N4 and a molecular weight of 352.57 g/mol. Its IUPAC name is diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride.

Molecular Properties

Compound Namediamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride
PubChem CID173334519
Molecular FormulaC8H23Cl5N4
Molecular Weight352.57 g/mol
Exact Mass350.04
IUPAC Namediamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride
SMILESC=C[N+](N)(N)CCC(Cl)CCCN.Cl.Cl.Cl.[Cl-]
InChIInChI=1S/C8H20ClN4.4ClH/c1-2-13(11,12)7-5-8(9)4-3-6-10;;;;/h2,8H,1,3-7,10-12H2;4*1H/q+1;;;;/p-1
InChIKeyLMERJBPPXRJAQO-UHFFFAOYSA-M
XLogP-1.30
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diamino-(6-amino-3-chlorohexyl)-ethenylazanium
CID 57289996
4-prop-2-enylhept-6-en-1-amine;hydrochloride
CID 87790253
2-chloro-N-methylpentane-1,5-diamine
CID 163782242
heptane-1,4,7-triamine;tetrahydrochloride
CID 172714614
3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
5-amino-2-methylpentanethial
CID 88838676
bis(3-aminopropyl)-dimethylazanium;chloride;dihydrochloride
CID 86656190
docos-21-en-1-amine;hydrochloride
CID 153323410
tridecane-1,4,7,10,13-pentamine
CID 86224803
2-chlorobutane-1,4-diamine
CID 18330832
3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium chloride
CID 22034941
5,5-difluoropentane-1,4-diamine;hydrochloride
CID 22752191

Frequently Asked Questions

What is the IUPAC name of diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride?
The IUPAC name of diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride (CID 173334519) is diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride.
What is the SMILES notation for diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride?
The canonical SMILES for diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride is C=C[N+](N)(N)CCC(Cl)CCCN.Cl.Cl.Cl.[Cl-].
What is the InChIKey of diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride?
The InChIKey is LMERJBPPXRJAQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20ClN4.4ClH/c1-2-13(11,12)7-5-8(9)4-3-6-10;;;;/h2,8H,1,3-7,10-12H2;4*1H/q+1;;;;/p-1.
What are the key properties of diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride?
diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride has a molecular weight of 352.57 g/mol, XLogP of -1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diamino-(6-amino-3-chlorohexyl)-ethenylazanium;chloride;trihydrochloride is sourced from PubChem (CID 173334519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).