[(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium

C14H16N2O2+2 — CID 139244629

IUPAC[(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium
SMILESCOC1=C/C(=C2\C=CC(=[NH2+])C(OC)=C2)C=CC1=[NH2+]
InChIInChI=1S/C14H14N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8,15-16H,1-2H3/p+2/b10-9+,15-11?,16-12?
InChIKeyZPGZQIXQANVQRM-ZMUBLMIESA-P
MW244.29 g/mol
LogP-1.12
Rot. Bonds2

About [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium

[(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 139244629) has the molecular formula C14H16N2O2+2 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID139244629
Molecular FormulaC14H16N2O2+2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name[(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium
SMILESCOC1=C/C(=C2\C=CC(=[NH2+])C(OC)=C2)C=CC1=[NH2+]
InChIInChI=1S/C14H14N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8,15-16H,1-2H3/p+2/b10-9+,15-11?,16-12?
InChIKeyZPGZQIXQANVQRM-ZMUBLMIESA-P
XLogP-1.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium (CID 139244629) is [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium is COC1=C/C(=C2\C=CC(=[NH2+])C(OC)=C2)C=CC1=[NH2+].
What is the InChIKey of [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is ZPGZQIXQANVQRM-ZMUBLMIESA-P. The full InChI is InChI=1S/C14H14N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8,15-16H,1-2H3/p+2/b10-9+,15-11?,16-12?.
What are the key properties of [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium?
[(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 244.29 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(4-azaniumylidene-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 139244629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).