N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine

C24H34F3N3 — CID 130183101

IUPACN'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine
SMILESC=C/C=C/C(=C)CNCCN(C/C=C(\N=C)C1=CCCC=C1)CCCCC(F)(F)F
InChIInChI=1S/C24H34F3N3/c1-4-5-11-21(2)20-29-16-19-30(17-10-9-15-24(25,26)27)18-14-23(28-3)22-12-7-6-8-13-22/h4-5,7,11-14,29H,1-3,6,8-10,15-20H2/b11-5+,23-14-
InChIKeyASTGMNFMZNWPOX-QQVMNHQFSA-N
MW421.55 g/mol
LogP5.77
Rot. Bonds15

About N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine

N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine (PubChem CID 130183101) has the molecular formula C24H34F3N3 and a molecular weight of 421.55 g/mol. Its IUPAC name is N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine
PubChem CID130183101
Molecular FormulaC24H34F3N3
Molecular Weight421.55 g/mol
Exact Mass421.27
IUPAC NameN'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine
SMILESC=C/C=C/C(=C)CNCCN(C/C=C(\N=C)C1=CCCC=C1)CCCCC(F)(F)F
InChIInChI=1S/C24H34F3N3/c1-4-5-11-21(2)20-29-16-19-30(17-10-9-15-24(25,26)27)18-14-23(28-3)22-12-7-6-8-13-22/h4-5,7,11-14,29H,1-3,6,8-10,15-20H2/b11-5+,23-14-
InChIKeyASTGMNFMZNWPOX-QQVMNHQFSA-N
XLogP5.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine?
The IUPAC name of N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine (CID 130183101) is N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine is C=C/C=C/C(=C)CNCCN(C/C=C(\N=C)C1=CCCC=C1)CCCCC(F)(F)F.
What is the InChIKey of N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine?
The InChIKey is ASTGMNFMZNWPOX-QQVMNHQFSA-N. The full InChI is InChI=1S/C24H34F3N3/c1-4-5-11-21(2)20-29-16-19-30(17-10-9-15-24(25,26)27)18-14-23(28-3)22-12-7-6-8-13-22/h4-5,7,11-14,29H,1-3,6,8-10,15-20H2/b11-5+,23-14-.
What are the key properties of N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine?
N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine has a molecular weight of 421.55 g/mol, XLogP of 5.77, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)prop-2-enyl]-N-[(3E)-2-methylidenehexa-3,5-dienyl]-N'-(5,5,5-trifluoropentyl)ethane-1,2-diamine is sourced from PubChem (CID 130183101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).