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

C18H33N3O — CID 170732100

IUPAC(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(\C=C(/C)CC)CN1CCN(C)CCN(C)CC1
InChIInChI=1S/C18H33N3O/c1-6-16(3)14-17(18(22)7-2)15-21-12-10-19(4)8-9-20(5)11-13-21/h7,14,22H,2,6,8-13,15H2,1,3-5H3/b16-14+,18-17-
InChIKeyIRZCUUFWZMIAHC-YDNIAVERSA-N
MW307.48 g/mol
LogP2.52
Rot. Bonds5

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

(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol (PubChem CID 170732100) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol
PubChem CID170732100
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(\C=C(/C)CC)CN1CCN(C)CCN(C)CC1
InChIInChI=1S/C18H33N3O/c1-6-16(3)14-17(18(22)7-2)15-21-12-10-19(4)8-9-20(5)11-13-21/h7,14,22H,2,6,8-13,15H2,1,3-5H3/b16-14+,18-17-
InChIKeyIRZCUUFWZMIAHC-YDNIAVERSA-N
XLogP2.52
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.52
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-1,3,5-trien-3-ol?
The IUPAC name of (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol (CID 170732100) is (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol.
What is the SMILES notation for (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol?
The canonical SMILES for (3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol is C=C/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-1,3,5-trien-3-ol?
The InChIKey is IRZCUUFWZMIAHC-YDNIAVERSA-N. The full InChI is InChI=1S/C18H33N3O/c1-6-16(3)14-17(18(22)7-2)15-21-12-10-19(4)8-9-20(5)11-13-21/h7,14,22H,2,6,8-13,15H2,1,3-5H3/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-1,3,5-trien-3-ol?
(3Z,5E)-4-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methylocta-1,3,5-trien-3-ol has a molecular weight of 307.48 g/mol, XLogP of 2.52, 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-1,3,5-trien-3-ol is sourced from PubChem (CID 170732100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).