tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium

C18H34N+ — CID 175726032

IUPACtritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium
SMILESCC(C)(C)[N+](CC1=CC=CC1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H34N/c1-16(2,3)19(17(4,5)6,18(7,8)9)14-15-12-10-11-13-15/h10-12H,13-14H2,1-9H3/q+1
InChIKeyMAPBETGIPSNYGO-UHFFFAOYSA-N
MW264.48 g/mol
LogP5.09
Rot. Bonds2

About tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium

tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium (PubChem CID 175726032) has the molecular formula C18H34N+ and a molecular weight of 264.48 g/mol. Its IUPAC name is tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium.

Molecular Properties

Compound Nametritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium
PubChem CID175726032
Molecular FormulaC18H34N+
Molecular Weight264.48 g/mol
Exact Mass264.27
IUPAC Nametritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium
SMILESCC(C)(C)[N+](CC1=CC=CC1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H34N/c1-16(2,3)19(17(4,5)6,18(7,8)9)14-15-12-10-11-13-15/h10-12H,13-14H2,1-9H3/q+1
InChIKeyMAPBETGIPSNYGO-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium?
The IUPAC name of tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium (CID 175726032) is tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium.
What is the SMILES notation for tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium?
The canonical SMILES for tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium is CC(C)(C)[N+](CC1=CC=CC1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium?
The InChIKey is MAPBETGIPSNYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N/c1-16(2,3)19(17(4,5)6,18(7,8)9)14-15-12-10-11-13-15/h10-12H,13-14H2,1-9H3/q+1.
What are the key properties of tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium?
tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium has a molecular weight of 264.48 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium is sourced from PubChem (CID 175726032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).