(3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol

C9H16N2O — CID 146288848

IUPAC(3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C(C)=C\C(NC)=C(\C)N
InChIInChI=1S/C9H16N2O/c1-6(8(3)12)5-9(11-4)7(2)10/h5,11-12H,3,10H2,1-2,4H3/b6-5-,9-7+
InChIKeyHWOFLRFWVMDFET-BZWSEGBZSA-N
MW168.24 g/mol
LogP1.41
Rot. Bonds3

About (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol

(3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol (PubChem CID 146288848) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol
PubChem CID146288848
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C(C)=C\C(NC)=C(\C)N
InChIInChI=1S/C9H16N2O/c1-6(8(3)12)5-9(11-4)7(2)10/h5,11-12H,3,10H2,1-2,4H3/b6-5-,9-7+
InChIKeyHWOFLRFWVMDFET-BZWSEGBZSA-N
XLogP1.41
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol?
The IUPAC name of (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol (CID 146288848) is (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol?
The canonical SMILES for (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol is C=C(O)/C(C)=C\C(NC)=C(\C)N.
What is the InChIKey of (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol?
The InChIKey is HWOFLRFWVMDFET-BZWSEGBZSA-N. The full InChI is InChI=1S/C9H16N2O/c1-6(8(3)12)5-9(11-4)7(2)10/h5,11-12H,3,10H2,1-2,4H3/b6-5-,9-7+.
What are the key properties of (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol?
(3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol has a molecular weight of 168.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-amino-3-methyl-5-(methylamino)hepta-1,3,5-trien-2-ol is sourced from PubChem (CID 146288848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).