(2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium

C13H24N+ — CID 123197091

IUPAC(2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium
SMILESCC=C(C)C1(C)C(C)C1(C)/[N+](C)=C/C
InChIInChI=1S/C13H24N/c1-8-10(3)12(5)11(4)13(12,6)14(7)9-2/h8-9,11H,1-7H3/q+1/b10-8?,14-9+
InChIKeyISAOMTVQXUZQIB-ISUDJSGRSA-N
MW194.34 g/mol
LogP3.10
Rot. Bonds2

About (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium

(2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium (PubChem CID 123197091) has the molecular formula C13H24N+ and a molecular weight of 194.34 g/mol. Its IUPAC name is (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium.

Molecular Properties

Compound Name(2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium
PubChem CID123197091
Molecular FormulaC13H24N+
Molecular Weight194.34 g/mol
Exact Mass194.19
IUPAC Name(2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium
SMILESCC=C(C)C1(C)C(C)C1(C)/[N+](C)=C/C
InChIInChI=1S/C13H24N/c1-8-10(3)12(5)11(4)13(12,6)14(7)9-2/h8-9,11H,1-7H3/q+1/b10-8?,14-9+
InChIKeyISAOMTVQXUZQIB-ISUDJSGRSA-N
XLogP3.10
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2-Buta-1,3-dien-2-yl-1,2-diethyl-3-methylidenecyclopropyl)-ethylidene-methylazanium
CID 123215981
(4-Buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)-ethylidene-methylazanium
CID 123270803
2-but-2-en-2-yl-1,2-diethyl-N,N,3-trimethylcyclopropan-1-amine
CID 123913625
N-[2-[(E)-but-2-en-2-yl]-1,2-dimethylcyclopropyl]methanimine
CID 146322748
2,3-dimethyl-N-[1-methyl-2-[(E)-pent-2-en-2-yl]cyclopropyl]butan-1-imine
CID 169881334
[1,2-Dimethyl-2-(3-methylbut-2-en-2-yl)cyclopropyl]-methyl-methylideneazanium
CID 170269903
[2-[(E)-but-2-en-2-yl]-1,2-dimethylcyclopropyl]-methyl-methylideneazanium
CID 170270124

Frequently Asked Questions

What is the IUPAC name of (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium?
The IUPAC name of (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium (CID 123197091) is (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium.
What is the SMILES notation for (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium?
The canonical SMILES for (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium is CC=C(C)C1(C)C(C)C1(C)/[N+](C)=C/C.
What is the InChIKey of (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium?
The InChIKey is ISAOMTVQXUZQIB-ISUDJSGRSA-N. The full InChI is InChI=1S/C13H24N/c1-8-10(3)12(5)11(4)13(12,6)14(7)9-2/h8-9,11H,1-7H3/q+1/b10-8?,14-9+.
What are the key properties of (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium?
(2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium has a molecular weight of 194.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-2-en-2-yl-1,2,3-trimethylcyclopropyl)-ethylidene-methylazanium is sourced from PubChem (CID 123197091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).