N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine

C26H45FN2 — CID 170059178

IUPACN,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine
SMILESC=C(/C=C\C(F)=C/C)CCC(C(/C=C\C)=C/CCCC)N(CC)CCCNCC
InChIInChI=1S/C26H45FN2/c1-7-12-13-16-24(15-8-2)26(29(11-5)22-14-21-28-10-4)20-18-23(6)17-19-25(27)9-3/h8-9,15-17,19,26,28H,6-7,10-14,18,20-22H2,1-5H3/b15-8-,19-17-,24-16+,25-9+
InChIKeySHOUXUVVXJKXJA-FWMKTMKMSA-N
MW404.66 g/mol
LogP7.14
Rot. Bonds17

About N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine

N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine (PubChem CID 170059178) has the molecular formula C26H45FN2 and a molecular weight of 404.66 g/mol. Its IUPAC name is N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine
PubChem CID170059178
Molecular FormulaC26H45FN2
Molecular Weight404.66 g/mol
Exact Mass404.36
IUPAC NameN,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine
SMILESC=C(/C=C\C(F)=C/C)CCC(C(/C=C\C)=C/CCCC)N(CC)CCCNCC
InChIInChI=1S/C26H45FN2/c1-7-12-13-16-24(15-8-2)26(29(11-5)22-14-21-28-10-4)20-18-23(6)17-19-25(27)9-3/h8-9,15-17,19,26,28H,6-7,10-14,18,20-22H2,1-5H3/b15-8-,19-17-,24-16+,25-9+
InChIKeySHOUXUVVXJKXJA-FWMKTMKMSA-N
XLogP7.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 57.14
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

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Frequently Asked Questions

What is the IUPAC name of N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine?
The IUPAC name of N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine (CID 170059178) is N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine.
What is the SMILES notation for N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine?
The canonical SMILES for N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine is C=C(/C=C\C(F)=C/C)CCC(C(/C=C\C)=C/CCCC)N(CC)CCCNCC.
What is the InChIKey of N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine?
The InChIKey is SHOUXUVVXJKXJA-FWMKTMKMSA-N. The full InChI is InChI=1S/C26H45FN2/c1-7-12-13-16-24(15-8-2)26(29(11-5)22-14-21-28-10-4)20-18-23(6)17-19-25(27)9-3/h8-9,15-17,19,26,28H,6-7,10-14,18,20-22H2,1-5H3/b15-8-,19-17-,24-16+,25-9+.
What are the key properties of N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine?
N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine has a molecular weight of 404.66 g/mol, XLogP of 7.14, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine is sourced from PubChem (CID 170059178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).