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

C35H56FN3 — CID 155274676

IUPAC8-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
SMILESC=C/C(=C\C=C(/C)N(CC)C(/C=C\C)=C(/C)C1CCC1)C(=C)CN(C=C)C(=C)CCCC(C)(F)CCCNC
InChIInChI=1S/C35H56FN3/c1-11-18-34(31(8)33-20-15-21-33)39(14-4)30(7)22-23-32(12-2)28(5)27-38(13-3)29(6)19-16-24-35(9,36)25-17-26-37-10/h11-13,18,22-23,33,37H,2-3,5-6,14-17,19-21,24-27H2,1,4,7-10H3/b18-11-,30-22+,32-23+,34-31-
InChIKeyJIDUYZSVRSFTPP-WHHQKPLCSA-N
MW537.85 g/mol
LogP9.39
Rot. Bonds20

About 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

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 (PubChem CID 155274676) has the molecular formula C35H56FN3 and a molecular weight of 537.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID155274676
Molecular FormulaC35H56FN3
Molecular Weight537.85 g/mol
Exact Mass537.45
IUPAC Name8-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
SMILESC=C/C(=C\C=C(/C)N(CC)C(/C=C\C)=C(/C)C1CCC1)C(=C)CN(C=C)C(=C)CCCC(C)(F)CCCNC
InChIInChI=1S/C35H56FN3/c1-11-18-34(31(8)33-20-15-21-33)39(14-4)30(7)22-23-32(12-2)28(5)27-38(13-3)29(6)19-16-24-35(9,36)25-17-26-37-10/h11-13,18,22-23,33,37H,2-3,5-6,14-17,19-21,24-27H2,1,4,7-10H3/b18-11-,30-22+,32-23+,34-31-
InChIKeyJIDUYZSVRSFTPP-WHHQKPLCSA-N
XLogP9.39
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C=C(/C)N(CC)C(/C=C\C)=C(/C)C1CCC1)C(=C)CN(C=C)C(=C)CCCC(C)(F)CCCNC.
What is the InChIKey of 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?
The InChIKey is JIDUYZSVRSFTPP-WHHQKPLCSA-N. The full InChI is InChI=1S/C35H56FN3/c1-11-18-34(31(8)33-20-15-21-33)39(14-4)30(7)22-23-32(12-2)28(5)27-38(13-3)29(6)19-16-24-35(9,36)25-17-26-37-10/h11-13,18,22-23,33,37H,2-3,5-6,14-17,19-21,24-27H2,1,4,7-10H3/b18-11-,30-22+,32-23+,34-31-.
What are the key properties of 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?
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 has a molecular weight of 537.85 g/mol, XLogP of 9.39, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155274676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).