(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane

C20H41N3O — CID 170732113

IUPAC(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane
SMILESCC.CC/C(O)=C(\C=C(/C)CC)CN1CCN(C)CCN(C)CC1
InChIInChI=1S/C18H35N3O.C2H6/c1-6-16(3)14-17(18(22)7-2)15-21-12-10-19(4)8-9-20(5)11-13-21;1-2/h14,22H,6-13,15H2,1-5H3;1-2H3/b16-14+,18-17-;
InChIKeyIVAQQDBJGGSMMZ-FDCWSWKNSA-N
MW339.57 g/mol
LogP3.77
Rot. Bonds5

About (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane

(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane (PubChem CID 170732113) has the molecular formula C20H41N3O and a molecular weight of 339.57 g/mol. Its IUPAC name is (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane.

Molecular Properties

Compound Name(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane
PubChem CID170732113
Molecular FormulaC20H41N3O
Molecular Weight339.57 g/mol
Exact Mass339.32
IUPAC Name(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane
SMILESCC.CC/C(O)=C(\C=C(/C)CC)CN1CCN(C)CCN(C)CC1
InChIInChI=1S/C18H35N3O.C2H6/c1-6-16(3)14-17(18(22)7-2)15-21-12-10-19(4)8-9-20(5)11-13-21;1-2/h14,22H,6-13,15H2,1-5H3;1-2H3/b16-14+,18-17-;
InChIKeyIVAQQDBJGGSMMZ-FDCWSWKNSA-N
XLogP3.77
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane?
The IUPAC name of (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane (CID 170732113) is (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane.
What is the SMILES notation for (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane?
The canonical SMILES for (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane is CC.CC/C(O)=C(\C=C(/C)CC)CN1CCN(C)CCN(C)CC1.
What is the InChIKey of (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane?
The InChIKey is IVAQQDBJGGSMMZ-FDCWSWKNSA-N. The full InChI is InChI=1S/C18H35N3O.C2H6/c1-6-16(3)14-17(18(22)7-2)15-21-12-10-19(4)8-9-20(5)11-13-21;1-2/h14,22H,6-13,15H2,1-5H3;1-2H3/b16-14+,18-17-;.
What are the key properties of (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane?
(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane has a molecular weight of 339.57 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-3,5-dien-3-ol;ethane is sourced from PubChem (CID 170732113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).