(2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine

C36H55N — CID 88530026

IUPAC(2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine
SMILES[H]/N=C/C(=C\CC/C(=C/CCCC)CC)C1CCC(C2CC=C(C(CC)CCCC)CC2)=C2C=CC=CC21
InChIInChI=1S/C36H55N/c1-5-9-11-15-28(7-3)16-14-18-32(27-37)34-26-25-33(35-19-12-13-20-36(34)35)31-23-21-30(22-24-31)29(8-4)17-10-6-2/h12-13,15,18-21,27,29,31,34,36-37H,5-11,14,16-17,22-26H2,1-4H3/b28-15+,32-18+,37-27+
InChIKeyBKBIMDAMJMMXRE-RRHDTESRSA-N
MW501.84 g/mol
LogP11.26
Rot. Bonds15

About (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine

(2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine (PubChem CID 88530026) has the molecular formula C36H55N and a molecular weight of 501.84 g/mol. Its IUPAC name is (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine.

Molecular Properties

Compound Name(2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine
PubChem CID88530026
Molecular FormulaC36H55N
Molecular Weight501.84 g/mol
Exact Mass501.43
IUPAC Name(2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine
SMILES[H]/N=C/C(=C\CC/C(=C/CCCC)CC)C1CCC(C2CC=C(C(CC)CCCC)CC2)=C2C=CC=CC21
InChIInChI=1S/C36H55N/c1-5-9-11-15-28(7-3)16-14-18-32(27-37)34-26-25-33(35-19-12-13-20-36(34)35)31-23-21-30(22-24-31)29(8-4)17-10-6-2/h12-13,15,18-21,27,29,31,34,36-37H,5-11,14,16-17,22-26H2,1-4H3/b28-15+,32-18+,37-27+
InChIKeyBKBIMDAMJMMXRE-RRHDTESRSA-N
XLogP11.26
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine?
The IUPAC name of (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine (CID 88530026) is (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine.
What is the SMILES notation for (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine?
The canonical SMILES for (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine is [H]/N=C/C(=C\CC/C(=C/CCCC)CC)C1CCC(C2CC=C(C(CC)CCCC)CC2)=C2C=CC=CC21.
What is the InChIKey of (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine?
The InChIKey is BKBIMDAMJMMXRE-RRHDTESRSA-N. The full InChI is InChI=1S/C36H55N/c1-5-9-11-15-28(7-3)16-14-18-32(27-37)34-26-25-33(35-19-12-13-20-36(34)35)31-23-21-30(22-24-31)29(8-4)17-10-6-2/h12-13,15,18-21,27,29,31,34,36-37H,5-11,14,16-17,22-26H2,1-4H3/b28-15+,32-18+,37-27+.
What are the key properties of (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine?
(2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine has a molecular weight of 501.84 g/mol, XLogP of 11.26, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine is sourced from PubChem (CID 88530026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).