(1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol

C10H16N2O — CID 143686561

IUPAC(1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol
SMILESC=C(/C=C\C)/C=C(O)\C=C(/N)NC
InChIInChI=1S/C10H16N2O/c1-4-5-8(2)6-9(13)7-10(11)12-3/h4-7,12-13H,2,11H2,1,3H3/b5-4-,9-6+,10-7+
InChIKeyBPRKXZLQZGHJMX-RPINECDISA-N
MW180.25 g/mol
LogP1.58
Rot. Bonds4

About (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol

(1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol (PubChem CID 143686561) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol.

Molecular Properties

Compound Name(1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol
PubChem CID143686561
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol
SMILESC=C(/C=C\C)/C=C(O)\C=C(/N)NC
InChIInChI=1S/C10H16N2O/c1-4-5-8(2)6-9(13)7-10(11)12-3/h4-7,12-13H,2,11H2,1,3H3/b5-4-,9-6+,10-7+
InChIKeyBPRKXZLQZGHJMX-RPINECDISA-N
XLogP1.58
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(aminomethylamino)methylidene]cyclohexa-1,5-dien-1-ol
CID 163477952

Frequently Asked Questions

What is the IUPAC name of (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol?
The IUPAC name of (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol (CID 143686561) is (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol.
What is the SMILES notation for (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol?
The canonical SMILES for (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol is C=C(/C=C\C)/C=C(O)\C=C(/N)NC.
What is the InChIKey of (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol?
The InChIKey is BPRKXZLQZGHJMX-RPINECDISA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-5-8(2)6-9(13)7-10(11)12-3/h4-7,12-13H,2,11H2,1,3H3/b5-4-,9-6+,10-7+.
What are the key properties of (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol?
(1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol has a molecular weight of 180.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6Z)-1-amino-1-(methylamino)-5-methylideneocta-1,3,6-trien-3-ol is sourced from PubChem (CID 143686561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).