[2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium

C13H23N2O+ — CID 90982885

IUPAC[2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium
SMILESC=C(C)[N+](C)(C)C(=O)C(CC)=C(C)/N=C/C
InChIInChI=1S/C13H23N2O/c1-8-12(11(5)14-9-2)13(16)15(6,7)10(3)4/h9H,3,8H2,1-2,4-7H3/q+1/b12-11?,14-9+
InChIKeyFKZKHURWUJSCTF-QJGCQCTOSA-N
MW223.34 g/mol
LogP2.90
Rot. Bonds4

About [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium

[2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium (PubChem CID 90982885) has the molecular formula C13H23N2O+ and a molecular weight of 223.34 g/mol. Its IUPAC name is [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium.

Molecular Properties

Compound Name[2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium
PubChem CID90982885
Molecular FormulaC13H23N2O+
Molecular Weight223.34 g/mol
Exact Mass223.18
IUPAC Name[2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium
SMILESC=C(C)[N+](C)(C)C(=O)C(CC)=C(C)/N=C/C
InChIInChI=1S/C13H23N2O/c1-8-12(11(5)14-9-2)13(16)15(6,7)10(3)4/h9H,3,8H2,1-2,4-7H3/q+1/b12-11?,14-9+
InChIKeyFKZKHURWUJSCTF-QJGCQCTOSA-N
XLogP2.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one
CID 20872151
5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one
CID 23552421
5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one
CID 23592131
5-tert-butyl-6,7-dihydro-3H-pyrrolo[3,2-c]pyridin-4-one
CID 58015506
5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one
CID 58414441
N-butan-2-yl-2-ethyl-3-(ethylideneamino)-N-methylbut-2-enamide
CID 90976143
1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one
CID 159185875
5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one
CID 164786433

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium?
The IUPAC name of [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium (CID 90982885) is [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium.
What is the SMILES notation for [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium?
The canonical SMILES for [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium is C=C(C)[N+](C)(C)C(=O)C(CC)=C(C)/N=C/C.
What is the InChIKey of [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium?
The InChIKey is FKZKHURWUJSCTF-QJGCQCTOSA-N. The full InChI is InChI=1S/C13H23N2O/c1-8-12(11(5)14-9-2)13(16)15(6,7)10(3)4/h9H,3,8H2,1-2,4-7H3/q+1/b12-11?,14-9+.
What are the key properties of [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium?
[2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium has a molecular weight of 223.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium is sourced from PubChem (CID 90982885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).