2-cyanopropan-2-yl(trimethyl)azanium

C7H15N2+ — CID 18472060

IUPAC2-cyanopropan-2-yl(trimethyl)azanium
SMILESCC(C)(C#N)[N+](C)(C)C
InChIInChI=1S/C7H15N2/c1-7(2,6-8)9(3,4)5/h1-5H3/q+1
InChIKeyQRKARZRFUHCWIB-UHFFFAOYSA-N
MW127.21 g/mol
LogP0.99
Rot. Bonds1

About 2-cyanopropan-2-yl(trimethyl)azanium

2-cyanopropan-2-yl(trimethyl)azanium (PubChem CID 18472060) has the molecular formula C7H15N2+ and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-cyanopropan-2-yl(trimethyl)azanium.

Molecular Properties

Compound Name2-cyanopropan-2-yl(trimethyl)azanium
PubChem CID18472060
Molecular FormulaC7H15N2+
Molecular Weight127.21 g/mol
Exact Mass127.12
IUPAC Name2-cyanopropan-2-yl(trimethyl)azanium
SMILESCC(C)(C#N)[N+](C)(C)C
InChIInChI=1S/C7H15N2/c1-7(2,6-8)9(3,4)5/h1-5H3/q+1
InChIKeyQRKARZRFUHCWIB-UHFFFAOYSA-N
XLogP0.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 59151740
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CID 87657217
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CID 88443897
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CID 126664097
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CID 160535578
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CID 162210745
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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl(trimethyl)azanium?
The IUPAC name of 2-cyanopropan-2-yl(trimethyl)azanium (CID 18472060) is 2-cyanopropan-2-yl(trimethyl)azanium.
What is the SMILES notation for 2-cyanopropan-2-yl(trimethyl)azanium?
The canonical SMILES for 2-cyanopropan-2-yl(trimethyl)azanium is CC(C)(C#N)[N+](C)(C)C.
What is the InChIKey of 2-cyanopropan-2-yl(trimethyl)azanium?
The InChIKey is QRKARZRFUHCWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2/c1-7(2,6-8)9(3,4)5/h1-5H3/q+1.
What are the key properties of 2-cyanopropan-2-yl(trimethyl)azanium?
2-cyanopropan-2-yl(trimethyl)azanium has a molecular weight of 127.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl(trimethyl)azanium is sourced from PubChem (CID 18472060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).