(3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol

C7H12N2O — CID 89204122

IUPAC(3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol
SMILESC=C(N)/C(O)=C\C(C)=C/N
InChIInChI=1S/C7H12N2O/c1-5(4-8)3-7(10)6(2)9/h3-4,10H,2,8-9H2,1H3/b5-4-,7-3+
InChIKeyIVLUQUBRXIELLN-SBYNAHCQSA-N
MW140.19 g/mol
LogP0.76
Rot. Bonds2

About (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol

(3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol (PubChem CID 89204122) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol
PubChem CID89204122
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol
SMILESC=C(N)/C(O)=C\C(C)=C/N
InChIInChI=1S/C7H12N2O/c1-5(4-8)3-7(10)6(2)9/h3-4,10H,2,8-9H2,1H3/b5-4-,7-3+
InChIKeyIVLUQUBRXIELLN-SBYNAHCQSA-N
XLogP0.76
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.76
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 (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol?
The IUPAC name of (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol (CID 89204122) is (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol is C=C(N)/C(O)=C\C(C)=C/N.
What is the InChIKey of (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol?
The InChIKey is IVLUQUBRXIELLN-SBYNAHCQSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(4-8)3-7(10)6(2)9/h3-4,10H,2,8-9H2,1H3/b5-4-,7-3+.
What are the key properties of (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol?
(3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol has a molecular weight of 140.19 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2,6-diamino-5-methylhexa-1,3,5-trien-3-ol is sourced from PubChem (CID 89204122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).