N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine

C18H25N — CID 90908627

IUPACN-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(=C)C(C)=CC=C(C)C(C)=CC=CC
InChIInChI=1S/C18H25N/c1-8-10-11-14(3)15(4)12-13-16(5)18(7)19-17(6)9-2/h8-13H,2,7H2,1,3-6H3/b10-8?,14-11?,15-12?,16-13?,19-17+
InChIKeyVWUTZMXGMRXCLF-SXCBFWCLSA-N
MW255.40 g/mol
LogP5.56
Rot. Bonds6

About N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine

N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine (PubChem CID 90908627) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine.

Molecular Properties

Compound NameN-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine
PubChem CID90908627
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC NameN-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(=C)C(C)=CC=C(C)C(C)=CC=CC
InChIInChI=1S/C18H25N/c1-8-10-11-14(3)15(4)12-13-16(5)18(7)19-17(6)9-2/h8-13H,2,7H2,1,3-6H3/b10-8?,14-11?,15-12?,16-13?,19-17+
InChIKeyVWUTZMXGMRXCLF-SXCBFWCLSA-N
XLogP5.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine?
The IUPAC name of N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine (CID 90908627) is N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine.
What is the SMILES notation for N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine?
The canonical SMILES for N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine is C=C/C(C)=N/C(=C)C(C)=CC=C(C)C(C)=CC=CC.
What is the InChIKey of N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine?
The InChIKey is VWUTZMXGMRXCLF-SXCBFWCLSA-N. The full InChI is InChI=1S/C18H25N/c1-8-10-11-14(3)15(4)12-13-16(5)18(7)19-17(6)9-2/h8-13H,2,7H2,1,3-6H3/b10-8?,14-11?,15-12?,16-13?,19-17+.
What are the key properties of N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine?
N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine has a molecular weight of 255.40 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine is sourced from PubChem (CID 90908627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).