(4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium

C18H32N+ — CID 91150296

IUPAC(4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium
SMILESC=CC(=C)C(C)(CC)C(C)(CC)[N+](=C)C(C)C=CC
InChIInChI=1S/C18H32N/c1-10-14-16(6)19(9)18(8,13-4)17(7,12-3)15(5)11-2/h10-11,14,16H,2,5,9,12-13H2,1,3-4,6-8H3/q+1
InChIKeyAUOCDWXXFRNJSB-UHFFFAOYSA-N
MW262.46 g/mol
LogP4.99
Rot. Bonds8

About (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium

(4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium (PubChem CID 91150296) has the molecular formula C18H32N+ and a molecular weight of 262.46 g/mol. Its IUPAC name is (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium.

Molecular Properties

Compound Name(4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium
PubChem CID91150296
Molecular FormulaC18H32N+
Molecular Weight262.46 g/mol
Exact Mass262.25
IUPAC Name(4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium
SMILESC=CC(=C)C(C)(CC)C(C)(CC)[N+](=C)C(C)C=CC
InChIInChI=1S/C18H32N/c1-10-14-16(6)19(9)18(8,13-4)17(7,12-3)15(5)11-2/h10-11,14,16H,2,5,9,12-13H2,1,3-4,6-8H3/q+1
InChIKeyAUOCDWXXFRNJSB-UHFFFAOYSA-N
XLogP4.99
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4E,6Z)-N-tert-butyl-N,2,2,4,5,7-hexamethylnona-4,6,8-trien-3-amine
CID 89245683
(4-Buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)-ethylidene-methylazanium
CID 123270803
N-(4-ethenyl-2,3-dimethylhept-6-en-3-yl)-5-ethyl-4,6,7,7-tetramethyl-N-pent-3-en-2-yloct-4-en-1-amine
CID 123334902
4-ethenyl-6-ethyl-1-ethylidene-5,5-dimethyl-6-prop-1-en-2-yl-2H-pyridin-1-ium
CID 123655964
Methyl-methylidene-(3,3,4,4-tetramethylhept-5-en-2-yl)azanium
CID 123990675
(3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine
CID 126711773
4-ethyl-2,3,5,5,6,6-hexamethyl-1-[(2Z)-penta-2,4-dienyl]-2H-pyridine
CID 130445215
N-[(5E,7E)-4-ethyl-3,4,6,7-tetramethyl-5-[(Z)-prop-1-enyl]nona-5,7-dien-3-yl]methanimine
CID 139452636
4-but-1-en-2-yl-N-(2,2-dimethylbutyl)-4-ethyl-N,1-dimethylcyclobut-2-en-1-amine
CID 156158110
N,2-dimethyl-N-(4-methyl-3-methylidenepentan-2-yl)-2-propylnon-4-en-1-amine
CID 167152464
(Z,6E)-N-tert-butyl-6-ethylidene-N,8,8-trimethyl-7-methylidenenon-4-en-3-amine
CID 169641593
(1S)-N-but-3-en-2-yl-2,4,7,7-tetramethyl-N-propylcyclohepta-2,4-dien-1-amine
CID 170029250

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium?
The IUPAC name of (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium (CID 91150296) is (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium.
What is the SMILES notation for (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium?
The canonical SMILES for (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium is C=CC(=C)C(C)(CC)C(C)(CC)[N+](=C)C(C)C=CC.
What is the InChIKey of (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium?
The InChIKey is AUOCDWXXFRNJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N/c1-10-14-16(6)19(9)18(8,13-4)17(7,12-3)15(5)11-2/h10-11,14,16H,2,5,9,12-13H2,1,3-4,6-8H3/q+1.
What are the key properties of (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium?
(4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium has a molecular weight of 262.46 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3,4-dimethyl-5-methylidenehept-6-en-3-yl)-methylidene-pent-3-en-2-ylazanium is sourced from PubChem (CID 91150296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).