[di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride

C13H29ClN2 — CID 22491722

IUPAC[di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride
SMILESCC(C)N(C=[N+](C(C)C)C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C13H29N2.ClH/c1-10(2)14(11(3)4)9-15(12(5)6)13(7)8;/h9-13H,1-8H3;1H/q+1;/p-1
InChIKeyNIOLVNVKXOEOKS-UHFFFAOYSA-M
MW248.84 g/mol
LogP-0.03
Rot. Bonds5

About [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride

[di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride (PubChem CID 22491722) has the molecular formula C13H29ClN2 and a molecular weight of 248.84 g/mol. Its IUPAC name is [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride.

Molecular Properties

Compound Name[di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride
PubChem CID22491722
Molecular FormulaC13H29ClN2
Molecular Weight248.84 g/mol
Exact Mass248.20
IUPAC Name[di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride
SMILESCC(C)N(C=[N+](C(C)C)C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C13H29N2.ClH/c1-10(2)14(11(3)4)9-15(12(5)6)13(7)8;/h9-13H,1-8H3;1H/q+1;/p-1
InChIKeyNIOLVNVKXOEOKS-UHFFFAOYSA-M
XLogP-0.03
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.84
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride?
The IUPAC name of [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride (CID 22491722) is [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride.
What is the SMILES notation for [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride?
The canonical SMILES for [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride is CC(C)N(C=[N+](C(C)C)C(C)C)C(C)C.[Cl-].
What is the InChIKey of [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride?
The InChIKey is NIOLVNVKXOEOKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29N2.ClH/c1-10(2)14(11(3)4)9-15(12(5)6)13(7)8;/h9-13H,1-8H3;1H/q+1;/p-1.
What are the key properties of [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride?
[di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride has a molecular weight of 248.84 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium chloride is sourced from PubChem (CID 22491722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).