(3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium

C12H18N+ — CID 91594277

IUPAC(3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium
SMILESC=[N+](C)CC(C)=CC1=CCCC=C1
InChIInChI=1S/C12H18N/c1-11(10-13(2)3)9-12-7-5-4-6-8-12/h5,7-9H,2,4,6,10H2,1,3H3/q+1
InChIKeyOETWHTDFMIIVRC-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.55
Rot. Bonds3

About (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium

(3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium (PubChem CID 91594277) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium.

Molecular Properties

Compound Name(3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium
PubChem CID91594277
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name(3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium
SMILESC=[N+](C)CC(C)=CC1=CCCC=C1
InChIInChI=1S/C12H18N/c1-11(10-13(2)3)9-12-7-5-4-6-8-12/h5,7-9H,2,4,6,10H2,1,3H3/q+1
InChIKeyOETWHTDFMIIVRC-UHFFFAOYSA-N
XLogP2.55
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.55
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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium?
The IUPAC name of (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium (CID 91594277) is (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium.
What is the SMILES notation for (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium?
The canonical SMILES for (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium is C=[N+](C)CC(C)=CC1=CCCC=C1.
What is the InChIKey of (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium?
The InChIKey is OETWHTDFMIIVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-11(10-13(2)3)9-12-7-5-4-6-8-12/h5,7-9H,2,4,6,10H2,1,3H3/q+1.
What are the key properties of (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium?
(3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium has a molecular weight of 176.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enyl)-methyl-methylideneazanium is sourced from PubChem (CID 91594277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).