1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine

C24H40F2N4 — CID 145195949

IUPAC1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine
SMILESCCCC(CC)CN1CCC(C)=C(/C=C\C/N=C(\N)NC(/C(C)=C/CF)=C(\C)F)C1
InChIInChI=1S/C24H40F2N4/c1-6-9-21(7-2)16-30-15-12-18(3)22(17-30)10-8-14-28-24(27)29-23(20(5)26)19(4)11-13-25/h8,10-11,21H,6-7,9,12-17H2,1-5H3,(H3,27,28,29)/b10-8-,19-11+,23-20+
InChIKeyGYQLRNTXLJRFTQ-VRLCFBORSA-N
MW422.61 g/mol
LogP5.41
Rot. Bonds11

About 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine

1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine (PubChem CID 145195949) has the molecular formula C24H40F2N4 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine.

Molecular Properties

Compound Name1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine
PubChem CID145195949
Molecular FormulaC24H40F2N4
Molecular Weight422.61 g/mol
Exact Mass422.32
IUPAC Name1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine
SMILESCCCC(CC)CN1CCC(C)=C(/C=C\C/N=C(\N)NC(/C(C)=C/CF)=C(\C)F)C1
InChIInChI=1S/C24H40F2N4/c1-6-9-21(7-2)16-30-15-12-18(3)22(17-30)10-8-14-28-24(27)29-23(20(5)26)19(4)11-13-25/h8,10-11,21H,6-7,9,12-17H2,1-5H3,(H3,27,28,29)/b10-8-,19-11+,23-20+
InChIKeyGYQLRNTXLJRFTQ-VRLCFBORSA-N
XLogP5.41
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.41
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine?
The IUPAC name of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine (CID 145195949) is 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine.
What is the SMILES notation for 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine?
The canonical SMILES for 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine is CCCC(CC)CN1CCC(C)=C(/C=C\C/N=C(\N)NC(/C(C)=C/CF)=C(\C)F)C1.
What is the InChIKey of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine?
The InChIKey is GYQLRNTXLJRFTQ-VRLCFBORSA-N. The full InChI is InChI=1S/C24H40F2N4/c1-6-9-21(7-2)16-30-15-12-18(3)22(17-30)10-8-14-28-24(27)29-23(20(5)26)19(4)11-13-25/h8,10-11,21H,6-7,9,12-17H2,1-5H3,(H3,27,28,29)/b10-8-,19-11+,23-20+.
What are the key properties of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine?
1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine has a molecular weight of 422.61 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine is sourced from PubChem (CID 145195949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).