5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine

C26H45FN2 — CID 126583214

IUPAC5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine
SMILESC=C(CC)/C(F)=C\C(=C/CCCCCCC)CN(C(=C)C(C)CCCN)C1CC1
InChIInChI=1S/C26H45FN2/c1-6-8-9-10-11-12-15-24(19-26(27)21(3)7-2)20-29(25-16-17-25)23(5)22(4)14-13-18-28/h15,19,22,25H,3,5-14,16-18,20,28H2,1-2,4H3/b24-15+,26-19+
InChIKeyWIHASUHXJVCFJV-CUNNRQKXSA-N
MW404.66 g/mol
LogP7.45
Rot. Bonds17

About 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine

5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine (PubChem CID 126583214) has the molecular formula C26H45FN2 and a molecular weight of 404.66 g/mol. Its IUPAC name is 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine.

Molecular Properties

Compound Name5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine
PubChem CID126583214
Molecular FormulaC26H45FN2
Molecular Weight404.66 g/mol
Exact Mass404.36
IUPAC Name5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine
SMILESC=C(CC)/C(F)=C\C(=C/CCCCCCC)CN(C(=C)C(C)CCCN)C1CC1
InChIInChI=1S/C26H45FN2/c1-6-8-9-10-11-12-15-24(19-26(27)21(3)7-2)20-29(25-16-17-25)23(5)22(4)14-13-18-28/h15,19,22,25H,3,5-14,16-18,20,28H2,1-2,4H3/b24-15+,26-19+
InChIKeyWIHASUHXJVCFJV-CUNNRQKXSA-N
XLogP7.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine
CID 88998052
(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781
(2E,4Z)-3-N-ethyl-1-fluoro-3-N,13-N,13-N,5-tetramethylpentadeca-2,4-diene-3,13-diamine
CID 139423554
(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine
CID 146204446
N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
CID 146578963
4-[(2S)-3-butyl-2-methyl-1,2-dihydropyridin-6-yl]-N-[2-[2-(2-fluoropent-4-enyl)cyclopropyl]ethyl]butan-1-amine
CID 155204879
8-N-[(3E,5E)-6-[[(2Z,4Z)-2-cyclobutylhexa-2,4-dien-3-yl]-ethylamino]-3-ethenyl-2-methylidenehepta-3,5-dienyl]-8-N-ethenyl-4-fluoro-1-N,4-dimethylnon-8-ene-1,8-diamine
CID 155274676
N-[(3Z)-6-ethyl-4-[(E)-4-fluoro-4-methylpent-2-en-3-yl]octa-1,3-dien-2-yl]cyclohexanamine
CID 156099488
(4E,5Z)-4-ethylidene-3-N-[1-(3-fluoro-3-methylcyclobutyl)ethenyl]-1-N-methyl-1-N-(4-methylpent-1-en-2-yl)octa-5,7-diene-1,3-diamine
CID 165397845
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
(3E,5E)-5-cyclopropyl-N-[(4E)-4-[[4-(1-fluoroethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhept-1-en-2-yl]nona-3,5-dien-3-amine
CID 170359714

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine?
The IUPAC name of 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine (CID 126583214) is 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine.
What is the SMILES notation for 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine?
The canonical SMILES for 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine is C=C(CC)/C(F)=C\C(=C/CCCCCCC)CN(C(=C)C(C)CCCN)C1CC1.
What is the InChIKey of 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine?
The InChIKey is WIHASUHXJVCFJV-CUNNRQKXSA-N. The full InChI is InChI=1S/C26H45FN2/c1-6-8-9-10-11-12-15-24(19-26(27)21(3)7-2)20-29(25-16-17-25)23(5)22(4)14-13-18-28/h15,19,22,25H,3,5-14,16-18,20,28H2,1-2,4H3/b24-15+,26-19+.
What are the key properties of 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine?
5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine has a molecular weight of 404.66 g/mol, XLogP of 7.45, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine is sourced from PubChem (CID 126583214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).