(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide

C21H28N2O2 — CID 130320482

IUPAC(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide
SMILESC=C/C=C\C(=C/C)C(=O)NCC(O)CN1CC(=C)/C=C\C=C/C(=C)C1
InChIInChI=1S/C21H28N2O2/c1-5-7-12-19(6-2)21(25)22-13-20(24)16-23-14-17(3)10-8-9-11-18(4)15-23/h5-12,20,24H,1,3-4,13-16H2,2H3,(H,22,25)/b10-8-,11-9-,12-7-,19-6+
InChIKeyFGZSPZQBUMGGMA-KNQNAELVSA-N
MW340.47 g/mol
LogP2.69
Rot. Bonds7

About (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide

(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide (PubChem CID 130320482) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide
PubChem CID130320482
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide
SMILESC=C/C=C\C(=C/C)C(=O)NCC(O)CN1CC(=C)/C=C\C=C/C(=C)C1
InChIInChI=1S/C21H28N2O2/c1-5-7-12-19(6-2)21(25)22-13-20(24)16-23-14-17(3)10-8-9-11-18(4)15-23/h5-12,20,24H,1,3-4,13-16H2,2H3,(H,22,25)/b10-8-,11-9-,12-7-,19-6+
InChIKeyFGZSPZQBUMGGMA-KNQNAELVSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide (CID 130320482) is (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide is C=C/C=C\C(=C/C)C(=O)NCC(O)CN1CC(=C)/C=C\C=C/C(=C)C1.
What is the InChIKey of (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide?
The InChIKey is FGZSPZQBUMGGMA-KNQNAELVSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-7-12-19(6-2)21(25)22-13-20(24)16-23-14-17(3)10-8-9-11-18(4)15-23/h5-12,20,24H,1,3-4,13-16H2,2H3,(H,22,25)/b10-8-,11-9-,12-7-,19-6+.
What are the key properties of (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide?
(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide has a molecular weight of 340.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide is sourced from PubChem (CID 130320482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).