(2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine

C21H31FN2 — CID 143715907

IUPAC(2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine
SMILESC=C(/C=C\C)/C(C)=C(C)\C(=C(/NF)C(=C)C)C(/C=C\CNC)=C\C
InChIInChI=1S/C21H31FN2/c1-9-12-16(5)17(6)18(7)20(21(24-22)15(3)4)19(10-2)13-11-14-23-8/h9-13,23-24H,3,5,14H2,1-2,4,6-8H3/b12-9-,13-11-,18-17+,19-10+,21-20+
InChIKeyDXLAYKDEKZQGON-QHANTHKYSA-N
MW330.49 g/mol
LogP5.48
Rot. Bonds9

About (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine

(2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine (PubChem CID 143715907) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine.

Molecular Properties

Compound Name(2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine
PubChem CID143715907
Molecular FormulaC21H31FN2
Molecular Weight330.49 g/mol
Exact Mass330.25
IUPAC Name(2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine
SMILESC=C(/C=C\C)/C(C)=C(C)\C(=C(/NF)C(=C)C)C(/C=C\CNC)=C\C
InChIInChI=1S/C21H31FN2/c1-9-12-16(5)17(6)18(7)20(21(24-22)15(3)4)19(10-2)13-11-14-23-8/h9-13,23-24H,3,5,14H2,1-2,4,6-8H3/b12-9-,13-11-,18-17+,19-10+,21-20+
InChIKeyDXLAYKDEKZQGON-QHANTHKYSA-N
XLogP5.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine?
The IUPAC name of (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine (CID 143715907) is (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine.
What is the SMILES notation for (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine?
The canonical SMILES for (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine is C=C(/C=C\C)/C(C)=C(C)\C(=C(/NF)C(=C)C)C(/C=C\CNC)=C\C.
What is the InChIKey of (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine?
The InChIKey is DXLAYKDEKZQGON-QHANTHKYSA-N. The full InChI is InChI=1S/C21H31FN2/c1-9-12-16(5)17(6)18(7)20(21(24-22)15(3)4)19(10-2)13-11-14-23-8/h9-13,23-24H,3,5,14H2,1-2,4,6-8H3/b12-9-,13-11-,18-17+,19-10+,21-20+.
What are the key properties of (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine?
(2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine has a molecular weight of 330.49 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine is sourced from PubChem (CID 143715907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).