(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine

C26H37FN2 — CID 142190245

IUPAC(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine
SMILESC=C/C=C(\C=C(/C)N(CCC)CCC)C(C)NC(=C)/C=C/C1=CCC=C(F)C=C1
InChIInChI=1S/C26H37FN2/c1-7-11-25(20-22(5)29(18-8-2)19-9-3)23(6)28-21(4)14-15-24-12-10-13-26(27)17-16-24/h7,11-17,20,23,28H,1,4,8-10,18-19H2,2-3,5-6H3/b15-14+,22-20+,25-11+
InChIKeyRHJPXVNHYMGVKM-LMBUUFIZSA-N
MW396.59 g/mol
LogP6.91
Rot. Bonds12

About (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine

(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine (PubChem CID 142190245) has the molecular formula C26H37FN2 and a molecular weight of 396.59 g/mol. Its IUPAC name is (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine.

Molecular Properties

Compound Name(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine
PubChem CID142190245
Molecular FormulaC26H37FN2
Molecular Weight396.59 g/mol
Exact Mass396.29
IUPAC Name(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine
SMILESC=C/C=C(\C=C(/C)N(CCC)CCC)C(C)NC(=C)/C=C/C1=CCC=C(F)C=C1
InChIInChI=1S/C26H37FN2/c1-7-11-25(20-22(5)29(18-8-2)19-9-3)23(6)28-21(4)14-15-24-12-10-13-26(27)17-16-24/h7,11-17,20,23,28H,1,4,8-10,18-19H2,2-3,5-6H3/b15-14+,22-20+,25-11+
InChIKeyRHJPXVNHYMGVKM-LMBUUFIZSA-N
XLogP6.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine with MolForge

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Related Compounds

(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
CID 88998201
(E)-N-ethyl-1-[(2S,6S)-6-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-3-methylidene-2,6-dihydro-1H-pyridin-2-yl]-N-methylbut-2-en-2-amine
CID 89789243
(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine
CID 129089637
(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine
CID 130243205
(1Z,4Z)-1-N-[(3E)-4,5-dimethyl-3-prop-1-en-2-ylhexa-1,3-dien-2-yl]-6,6,6-trifluoro-5-N,5-N-dimethyl-2-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]hexa-1,4-diene-1,3,5-triamine
CID 130243388
(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine
CID 134187771
(2E)-2-(2-fluoroethylidene)-4-methyl-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]pent-3-en-1-amine
CID 134291684
[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide
CID 134379338
3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine
CID 134406911
6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine
CID 134478957
(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
CID 137465227
(4Z)-6-N-ethenyl-2-N-[(2E,4E)-5-fluoro-2-[(E)-prop-1-enyl]hexa-2,4-dienyl]hepta-1,4-diene-2,6-diamine
CID 138528342

Frequently Asked Questions

What is the IUPAC name of (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine?
The IUPAC name of (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine (CID 142190245) is (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine.
What is the SMILES notation for (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine?
The canonical SMILES for (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine is C=C/C=C(\C=C(/C)N(CCC)CCC)C(C)NC(=C)/C=C/C1=CCC=C(F)C=C1.
What is the InChIKey of (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine?
The InChIKey is RHJPXVNHYMGVKM-LMBUUFIZSA-N. The full InChI is InChI=1S/C26H37FN2/c1-7-11-25(20-22(5)29(18-8-2)19-9-3)23(6)28-21(4)14-15-24-12-10-13-26(27)17-16-24/h7,11-17,20,23,28H,1,4,8-10,18-19H2,2-3,5-6H3/b15-14+,22-20+,25-11+.
What are the key properties of (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine?
(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine has a molecular weight of 396.59 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine is sourced from PubChem (CID 142190245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).