N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide

C22H35N3 — CID 142052418

IUPACN'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide
SMILESC=C/C=C(CCN)\C(C)=C(/C)CC(C/C=C\C=C/C/N=C/N)C(=C)C
InChIInChI=1S/C22H35N3/c1-6-11-21(13-14-23)20(5)19(4)16-22(18(2)3)12-9-7-8-10-15-25-17-24/h6-11,17,22H,1-2,12-16,23H2,3-5H3,(H2,24,25)/b9-7-,10-8-,20-19+,21-11-
InChIKeyXNIDCEJIVWLXIY-INVXPPJYSA-N
MW341.54 g/mol
LogP4.86
Rot. Bonds12

About N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide

N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide (PubChem CID 142052418) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide
PubChem CID142052418
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC NameN'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide
SMILESC=C/C=C(CCN)\C(C)=C(/C)CC(C/C=C\C=C/C/N=C/N)C(=C)C
InChIInChI=1S/C22H35N3/c1-6-11-21(13-14-23)20(5)19(4)16-22(18(2)3)12-9-7-8-10-15-25-17-24/h6-11,17,22H,1-2,12-16,23H2,3-5H3,(H2,24,25)/b9-7-,10-8-,20-19+,21-11-
InChIKeyXNIDCEJIVWLXIY-INVXPPJYSA-N
XLogP4.86
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide?
The IUPAC name of N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide (CID 142052418) is N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide.
What is the SMILES notation for N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide?
The canonical SMILES for N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide is C=C/C=C(CCN)\C(C)=C(/C)CC(C/C=C\C=C/C/N=C/N)C(=C)C.
What is the InChIKey of N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide?
The InChIKey is XNIDCEJIVWLXIY-INVXPPJYSA-N. The full InChI is InChI=1S/C22H35N3/c1-6-11-21(13-14-23)20(5)19(4)16-22(18(2)3)12-9-7-8-10-15-25-17-24/h6-11,17,22H,1-2,12-16,23H2,3-5H3,(H2,24,25)/b9-7-,10-8-,20-19+,21-11-.
What are the key properties of N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide?
N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide has a molecular weight of 341.54 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide is sourced from PubChem (CID 142052418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).