(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine

C17H27N — CID 126582814

IUPAC(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine
SMILESC=C/C=C(\C)[C@@H](C)/N=C(C)/C(C)=C/C(=C)C(C)C
InChIInChI=1S/C17H27N/c1-9-10-13(4)16(7)18-17(8)15(6)11-14(5)12(2)3/h9-12,16H,1,5H2,2-4,6-8H3/b13-10+,15-11+,18-17+/t16-/m1/s1
InChIKeyXBUHIGKKJADBKS-WXKZMUEKSA-N
MW245.41 g/mol
LogP5.13
Rot. Bonds6

About (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine

(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine (PubChem CID 126582814) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine.

Molecular Properties

Compound Name(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine
PubChem CID126582814
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine
SMILESC=C/C=C(\C)[C@@H](C)/N=C(C)/C(C)=C/C(=C)C(C)C
InChIInChI=1S/C17H27N/c1-9-10-13(4)16(7)18-17(8)15(6)11-14(5)12(2)3/h9-12,16H,1,5H2,2-4,6-8H3/b13-10+,15-11+,18-17+/t16-/m1/s1
InChIKeyXBUHIGKKJADBKS-WXKZMUEKSA-N
XLogP5.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.13
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 (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine?
The IUPAC name of (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine (CID 126582814) is (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine.
What is the SMILES notation for (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine?
The canonical SMILES for (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine is C=C/C=C(\C)[C@@H](C)/N=C(C)/C(C)=C/C(=C)C(C)C.
What is the InChIKey of (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine?
The InChIKey is XBUHIGKKJADBKS-WXKZMUEKSA-N. The full InChI is InChI=1S/C17H27N/c1-9-10-13(4)16(7)18-17(8)15(6)11-14(5)12(2)3/h9-12,16H,1,5H2,2-4,6-8H3/b13-10+,15-11+,18-17+/t16-/m1/s1.
What are the key properties of (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine?
(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine has a molecular weight of 245.41 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine is sourced from PubChem (CID 126582814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).