[(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium

C9H16NO2+ — CID 143837540

IUPAC[(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium
SMILESC=C([NH2+]C)C(C)(O)/C=C\C=C/O
InChIInChI=1S/C9H15NO2/c1-8(10-3)9(2,12)6-4-5-7-11/h4-7,10-12H,1H2,2-3H3/p+1/b6-4-,7-5-
InChIKeyWOROMYNWIKDFGT-PEPZGXQESA-O
MW170.23 g/mol
LogP0.07
Rot. Bonds4

About [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium

[(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium (PubChem CID 143837540) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium.

Molecular Properties

Compound Name[(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium
PubChem CID143837540
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name[(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium
SMILESC=C([NH2+]C)C(C)(O)/C=C\C=C/O
InChIInChI=1S/C9H15NO2/c1-8(10-3)9(2,12)6-4-5-7-11/h4-7,10-12H,1H2,2-3H3/p+1/b6-4-,7-5-
InChIKeyWOROMYNWIKDFGT-PEPZGXQESA-O
XLogP0.07
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium?
The IUPAC name of [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium (CID 143837540) is [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium.
What is the SMILES notation for [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium?
The canonical SMILES for [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium is C=C([NH2+]C)C(C)(O)/C=C\C=C/O.
What is the InChIKey of [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium?
The InChIKey is WOROMYNWIKDFGT-PEPZGXQESA-O. The full InChI is InChI=1S/C9H15NO2/c1-8(10-3)9(2,12)6-4-5-7-11/h4-7,10-12H,1H2,2-3H3/p+1/b6-4-,7-5-.
What are the key properties of [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium?
[(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium has a molecular weight of 170.23 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,6Z)-3,7-dihydroxy-3-methylhepta-1,4,6-trien-2-yl]-methylazanium is sourced from PubChem (CID 143837540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).