N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide

C21H21N3 — CID 118642053

IUPACN'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide
SMILES[H]/N=C(\C=C\C=C/C=C)/N=C(/N=C/C(/C=C\C)=C/C=C)C1=CC=C=C1
InChIInChI=1S/C21H21N3/c1-4-7-8-9-16-20(22)24-21(19-14-10-11-15-19)23-17-18(12-5-2)13-6-3/h4-10,12-17,22H,1-2H2,3H3/b8-7-,13-6-,16-9+,18-12+,22-20+,23-17+,24-21+
InChIKeyYOTDYNPDZIMSQG-NAVTXCDUSA-N
MW315.42 g/mol
LogP5.07
Rot. Bonds7

About N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide

N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide (PubChem CID 118642053) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide
PubChem CID118642053
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC NameN'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide
SMILES[H]/N=C(\C=C\C=C/C=C)/N=C(/N=C/C(/C=C\C)=C/C=C)C1=CC=C=C1
InChIInChI=1S/C21H21N3/c1-4-7-8-9-16-20(22)24-21(19-14-10-11-15-19)23-17-18(12-5-2)13-6-3/h4-10,12-17,22H,1-2H2,3H3/b8-7-,13-6-,16-9+,18-12+,22-20+,23-17+,24-21+
InChIKeyYOTDYNPDZIMSQG-NAVTXCDUSA-N
XLogP5.07
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide?
The IUPAC name of N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide (CID 118642053) is N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide.
What is the SMILES notation for N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide?
The canonical SMILES for N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide is [H]/N=C(\C=C\C=C/C=C)/N=C(/N=C/C(/C=C\C)=C/C=C)C1=CC=C=C1.
What is the InChIKey of N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide?
The InChIKey is YOTDYNPDZIMSQG-NAVTXCDUSA-N. The full InChI is InChI=1S/C21H21N3/c1-4-7-8-9-16-20(22)24-21(19-14-10-11-15-19)23-17-18(12-5-2)13-6-3/h4-10,12-17,22H,1-2H2,3H3/b8-7-,13-6-,16-9+,18-12+,22-20+,23-17+,24-21+.
What are the key properties of N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide?
N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide has a molecular weight of 315.42 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4Z)-hepta-2,4,6-trienimidoyl]-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]cyclopenta-1,3,4-triene-1-carboximidamide is sourced from PubChem (CID 118642053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).