[(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium

C13H20N+ — CID 142402993

IUPAC[(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium
SMILESC=C/C=[N+](\C)C(=C)/C(C)=C(C)\C=C/C
InChIInChI=1S/C13H20N/c1-7-9-11(3)12(4)13(5)14(6)10-8-2/h7-10H,2,5H2,1,3-4,6H3/q+1/b9-7-,12-11+,14-10+
InChIKeyRXROGQFBGATCBG-KCESZQHLSA-N
MW190.31 g/mol
LogP3.31
Rot. Bonds4

About [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium

[(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium (PubChem CID 142402993) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium.

Molecular Properties

Compound Name[(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium
PubChem CID142402993
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name[(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium
SMILESC=C/C=[N+](\C)C(=C)/C(C)=C(C)\C=C/C
InChIInChI=1S/C13H20N/c1-7-9-11(3)12(4)13(5)14(6)10-8-2/h7-10H,2,5H2,1,3-4,6H3/q+1/b9-7-,12-11+,14-10+
InChIKeyRXROGQFBGATCBG-KCESZQHLSA-N
XLogP3.31
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 ≤ 53.31
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 [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium?
The IUPAC name of [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium (CID 142402993) is [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium.
What is the SMILES notation for [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium?
The canonical SMILES for [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium is C=C/C=[N+](\C)C(=C)/C(C)=C(C)\C=C/C.
What is the InChIKey of [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium?
The InChIKey is RXROGQFBGATCBG-KCESZQHLSA-N. The full InChI is InChI=1S/C13H20N/c1-7-9-11(3)12(4)13(5)14(6)10-8-2/h7-10H,2,5H2,1,3-4,6H3/q+1/b9-7-,12-11+,14-10+.
What are the key properties of [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium?
[(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium has a molecular weight of 190.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-3,4-dimethylhepta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium is sourced from PubChem (CID 142402993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).