(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine

C18H35N3 — CID 146292359

IUPAC(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine
SMILESC=C/C=C\C/C(=C/NC)CCC(C)(C)C(CC)NCNC
InChIInChI=1S/C18H35N3/c1-7-9-10-11-16(14-19-5)12-13-18(3,4)17(8-2)21-15-20-6/h7,9-10,14,17,19-21H,1,8,11-13,15H2,2-6H3/b10-9-,16-14-
InChIKeyIIXLFVINXIMMMD-PZIJCTOESA-N
MW293.50 g/mol
LogP3.57
Rot. Bonds12

About (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine

(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine (PubChem CID 146292359) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine.

Molecular Properties

Compound Name(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine
PubChem CID146292359
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine
SMILESC=C/C=C\C/C(=C/NC)CCC(C)(C)C(CC)NCNC
InChIInChI=1S/C18H35N3/c1-7-9-10-11-16(14-19-5)12-13-18(3,4)17(8-2)21-15-20-6/h7,9-10,14,17,19-21H,1,8,11-13,15H2,2-6H3/b10-9-,16-14-
InChIKeyIIXLFVINXIMMMD-PZIJCTOESA-N
XLogP3.57
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine?
The IUPAC name of (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine (CID 146292359) is (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine.
What is the SMILES notation for (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine?
The canonical SMILES for (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine is C=C/C=C\C/C(=C/NC)CCC(C)(C)C(CC)NCNC.
What is the InChIKey of (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine?
The InChIKey is IIXLFVINXIMMMD-PZIJCTOESA-N. The full InChI is InChI=1S/C18H35N3/c1-7-9-10-11-16(14-19-5)12-13-18(3,4)17(8-2)21-15-20-6/h7,9-10,14,17,19-21H,1,8,11-13,15H2,2-6H3/b10-9-,16-14-.
What are the key properties of (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine?
(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine has a molecular weight of 293.50 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine is sourced from PubChem (CID 146292359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).