(4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium

C13H20N+ — CID 59057566

IUPAC(4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium
SMILESC=C1C=CC(=[N+](CCC)CCC)C=C1
InChIInChI=1S/C13H20N/c1-4-10-14(11-5-2)13-8-6-12(3)7-9-13/h6-9H,3-5,10-11H2,1-2H3/q+1
InChIKeyDQEDJWLDKHXGTQ-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.94
Rot. Bonds4

About (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium

(4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium (PubChem CID 59057566) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium.

Molecular Properties

Compound Name(4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium
PubChem CID59057566
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name(4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium
SMILESC=C1C=CC(=[N+](CCC)CCC)C=C1
InChIInChI=1S/C13H20N/c1-4-10-14(11-5-2)13-8-6-12(3)7-9-13/h6-9H,3-5,10-11H2,1-2H3/q+1
InChIKeyDQEDJWLDKHXGTQ-UHFFFAOYSA-N
XLogP2.94
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl-(4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 18457916
Dimethyl-(4-propan-2-ylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 101015672
N-methyl-4-methylidenecyclohexa-2,5-dien-1-imine
CID 12561442
(3,5-Dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium
CID 20672937
Diethyl-(4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 21097600
N-methyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-imine
CID 53800904
N-butyl-1-methyl-2,6-dihydropyridin-3-imine
CID 57045078
3-(3-ethylimino-2,6-dihydropyridin-1-yl)-N,N-dimethylpropan-1-amine
CID 57171418
(4-Methanidylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium
CID 57880709
4-methylidene-N-propylcyclohexa-2,5-dien-1-imine
CID 59057512
6-Ethenyl-1-ethyl-3,4-dimethyl-2,5-dihydropyridin-1-ium-2,5-diide;rhenium;rubidium(1+)
CID 59339957
Cyclohexa-2,5-dien-1-ylidene(diethyl)azanium
CID 68384674

Frequently Asked Questions

What is the IUPAC name of (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium?
The IUPAC name of (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium (CID 59057566) is (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium.
What is the SMILES notation for (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium?
The canonical SMILES for (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium is C=C1C=CC(=[N+](CCC)CCC)C=C1.
What is the InChIKey of (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium?
The InChIKey is DQEDJWLDKHXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-4-10-14(11-5-2)13-8-6-12(3)7-9-13/h6-9H,3-5,10-11H2,1-2H3/q+1.
What are the key properties of (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium?
(4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium has a molecular weight of 190.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium is sourced from PubChem (CID 59057566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).