bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride

C27H65Cl2N9 — CID 161367354

IUPACbis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride
SMILESCCN(CC)C(N(CC)CC)=[N+](CC)CC.CCN(CC)C(N(CC)CC)=[N+](CC)CC.[Cl-].[Cl-].[H]N=C(N)N
InChIInChI=1S/2C13H30N3.CH5N3.2ClH/c2*1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;2-1(3)4;;/h2*7-12H2,1-6H3;(H5,2,3,4);2*1H/q2*+1;;;/p-2
InChIKeyFFGHLABHQAVPAH-UHFFFAOYSA-L
MW586.79 g/mol
LogP-3.00
Rot. Bonds12

About bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride

bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride (PubChem CID 161367354) has the molecular formula C27H65Cl2N9 and a molecular weight of 586.79 g/mol. Its IUPAC name is bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride.

Molecular Properties

Compound Namebis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride
PubChem CID161367354
Molecular FormulaC27H65Cl2N9
Molecular Weight586.79 g/mol
Exact Mass585.47
IUPAC Namebis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride
SMILESCCN(CC)C(N(CC)CC)=[N+](CC)CC.CCN(CC)C(N(CC)CC)=[N+](CC)CC.[Cl-].[Cl-].[H]N=C(N)N
InChIInChI=1S/2C13H30N3.CH5N3.2ClH/c2*1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;2-1(3)4;;/h2*7-12H2,1-6H3;(H5,2,3,4);2*1H/q2*+1;;;/p-2
InChIKeyFFGHLABHQAVPAH-UHFFFAOYSA-L
XLogP-3.00
TPSA94.87 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.79
LogP ≤ 5-3.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride?
The IUPAC name of bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride (CID 161367354) is bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride.
What is the SMILES notation for bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride?
The canonical SMILES for bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride is CCN(CC)C(N(CC)CC)=[N+](CC)CC.CCN(CC)C(N(CC)CC)=[N+](CC)CC.[Cl-].[Cl-].[H]N=C(N)N.
What is the InChIKey of bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride?
The InChIKey is FFGHLABHQAVPAH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H30N3.CH5N3.2ClH/c2*1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;2-1(3)4;;/h2*7-12H2,1-6H3;(H5,2,3,4);2*1H/q2*+1;;;/p-2.
What are the key properties of bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride?
bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride has a molecular weight of 586.79 g/mol, XLogP of -3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride is sourced from PubChem (CID 161367354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).