(3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol

C12H22N2O — CID 167118087

IUPAC(3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol
SMILESC=C/C=C(\C=N\C)[C@@H](O)[C@@H](CCC)NC
InChIInChI=1S/C12H22N2O/c1-5-7-10(9-13-3)12(15)11(14-4)8-6-2/h5,7,9,11-12,14-15H,1,6,8H2,2-4H3/b10-7+,13-9+/t11-,12-/m1/s1
InChIKeyDHKBGLQJTCYVHU-WMPSCBDJSA-N
MW210.32 g/mol
LogP1.55
Rot. Bonds7

About (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol

(3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol (PubChem CID 167118087) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol.

Molecular Properties

Compound Name(3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol
PubChem CID167118087
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol
SMILESC=C/C=C(\C=N\C)[C@@H](O)[C@@H](CCC)NC
InChIInChI=1S/C12H22N2O/c1-5-7-10(9-13-3)12(15)11(14-4)8-6-2/h5,7,9,11-12,14-15H,1,6,8H2,2-4H3/b10-7+,13-9+/t11-,12-/m1/s1
InChIKeyDHKBGLQJTCYVHU-WMPSCBDJSA-N
XLogP1.55
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol?
The IUPAC name of (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol (CID 167118087) is (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol.
What is the SMILES notation for (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol?
The canonical SMILES for (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol is C=C/C=C(\C=N\C)[C@@H](O)[C@@H](CCC)NC.
What is the InChIKey of (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol?
The InChIKey is DHKBGLQJTCYVHU-WMPSCBDJSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-7-10(9-13-3)12(15)11(14-4)8-6-2/h5,7,9,11-12,14-15H,1,6,8H2,2-4H3/b10-7+,13-9+/t11-,12-/m1/s1.
What are the key properties of (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol?
(3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol has a molecular weight of 210.32 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R)-6-(methylamino)-4-(methyliminomethyl)nona-1,3-dien-5-ol is sourced from PubChem (CID 167118087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).