(5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine

C28H41Cl2FN2 — CID 138646970

IUPAC(5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine
SMILESC=C/C=C(Cl)\C=C(/C=C)NCCC(C(/C(F)=C/C=C\C(=C)Cl)C(C)C)N(C)C1CCCCC1
InChIInChI=1S/C28H41Cl2FN2/c1-7-13-23(30)20-24(8-2)32-19-18-27(33(6)25-15-10-9-11-16-25)28(21(3)4)26(31)17-12-14-22(5)29/h7-8,12-14,17,20-21,25,27-28,32H,1-2,5,9-11,15-16,18-19H2,3-4,6H3/b14-12-,23-13+,24-20+,26-17-
InChIKeyPFUQTHVEPYQLMD-HZEMZBOSSA-N
MW495.55 g/mol
LogP8.41
Rot. Bonds14

About (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine

(5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine (PubChem CID 138646970) has the molecular formula C28H41Cl2FN2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine.

Molecular Properties

Compound Name(5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine
PubChem CID138646970
Molecular FormulaC28H41Cl2FN2
Molecular Weight495.55 g/mol
Exact Mass494.26
IUPAC Name(5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine
SMILESC=C/C=C(Cl)\C=C(/C=C)NCCC(C(/C(F)=C/C=C\C(=C)Cl)C(C)C)N(C)C1CCCCC1
InChIInChI=1S/C28H41Cl2FN2/c1-7-13-23(30)20-24(8-2)32-19-18-27(33(6)25-15-10-9-11-16-25)28(21(3)4)26(31)17-12-14-22(5)29/h7-8,12-14,17,20-21,25,27-28,32H,1-2,5,9-11,15-16,18-19H2,3-4,6H3/b14-12-,23-13+,24-20+,26-17-
InChIKeyPFUQTHVEPYQLMD-HZEMZBOSSA-N
XLogP8.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine?
The IUPAC name of (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine (CID 138646970) is (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine.
What is the SMILES notation for (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine?
The canonical SMILES for (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine is C=C/C=C(Cl)\C=C(/C=C)NCCC(C(/C(F)=C/C=C\C(=C)Cl)C(C)C)N(C)C1CCCCC1.
What is the InChIKey of (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine?
The InChIKey is PFUQTHVEPYQLMD-HZEMZBOSSA-N. The full InChI is InChI=1S/C28H41Cl2FN2/c1-7-13-23(30)20-24(8-2)32-19-18-27(33(6)25-15-10-9-11-16-25)28(21(3)4)26(31)17-12-14-22(5)29/h7-8,12-14,17,20-21,25,27-28,32H,1-2,5,9-11,15-16,18-19H2,3-4,6H3/b14-12-,23-13+,24-20+,26-17-.
What are the key properties of (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine?
(5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine has a molecular weight of 495.55 g/mol, XLogP of 8.41, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-9-chloro-1-N-[(3E,5E)-5-chloroocta-1,3,5,7-tetraen-3-yl]-3-N-cyclohexyl-5-fluoro-3-N-methyl-4-propan-2-yldeca-5,7,9-triene-1,3-diamine is sourced from PubChem (CID 138646970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).