ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium

C8H14N+ — CID 89318636

IUPACethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium
SMILESC=C(C)/C=C\[N+](C)=C\C
InChIInChI=1S/C8H14N/c1-5-9(4)7-6-8(2)3/h5-7H,2H2,1,3-4H3/q+1/b7-6-,9-5+
InChIKeyNIBBHGOGNNGUFA-QRLJIZSYSA-N
MW124.21 g/mol
LogP1.81
Rot. Bonds2

About ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium

ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium (PubChem CID 89318636) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium.

Molecular Properties

Compound Nameethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium
PubChem CID89318636
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Nameethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium
SMILESC=C(C)/C=C\[N+](C)=C\C
InChIInChI=1S/C8H14N/c1-5-9(4)7-6-8(2)3/h5-7H,2H2,1,3-4H3/q+1/b7-6-,9-5+
InChIKeyNIBBHGOGNNGUFA-QRLJIZSYSA-N
XLogP1.81
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium?
The IUPAC name of ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium (CID 89318636) is ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium.
What is the SMILES notation for ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium?
The canonical SMILES for ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium is C=C(C)/C=C\[N+](C)=C\C.
What is the InChIKey of ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium?
The InChIKey is NIBBHGOGNNGUFA-QRLJIZSYSA-N. The full InChI is InChI=1S/C8H14N/c1-5-9(4)7-6-8(2)3/h5-7H,2H2,1,3-4H3/q+1/b7-6-,9-5+.
What are the key properties of ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium?
ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium has a molecular weight of 124.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium is sourced from PubChem (CID 89318636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).