(1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine

C60H80N4 — CID 88581017

IUPAC(1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine
SMILESC=C/C=C\C=C(C)\C(/C=C/C1=C[C@@H](NC/C=C\C(CCC)C2=NC(C3C=CC=CC3)NC(C3=CC=C(C4CCCCC4)CC3)C2)C(C2C=CC=CC2)CC1)=C(\CC)NC1C=CC=CC1
InChIInChI=1S/C60H80N4/c1-5-8-13-24-45(4)54(56(7-3)62-53-32-20-12-21-33-53)40-34-46-35-41-55(49-27-16-10-17-28-49)59(43-46)61-42-22-31-50(23-6-2)57-44-58(64-60(63-57)52-29-18-11-19-30-52)51-38-36-48(37-39-51)47-25-14-9-15-26-47/h5,8,10-13,16-22,24,27,29,31-32,34,36,38,40,43,47,49-50,52-53,55,58-62,64H,1,6-7,9,14-15,23,25-26,28,30,33,35,37,39,41-42,44H2,2-4H3/b13-8-,31-22-,40-34+,45-24+,56-54-/t49?,50?,52?,53?,55?,58?,59-,60?/m1/s1
InChIKeyFMTKIHCQFPFJDN-NUIYWQAKSA-N
MW857.33 g/mol
LogP14.26
Rot. Bonds19

About (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine

(1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine (PubChem CID 88581017) has the molecular formula C60H80N4 and a molecular weight of 857.33 g/mol. Its IUPAC name is (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine
PubChem CID88581017
Molecular FormulaC60H80N4
Molecular Weight857.33 g/mol
Exact Mass856.64
IUPAC Name(1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine
SMILESC=C/C=C\C=C(C)\C(/C=C/C1=C[C@@H](NC/C=C\C(CCC)C2=NC(C3C=CC=CC3)NC(C3=CC=C(C4CCCCC4)CC3)C2)C(C2C=CC=CC2)CC1)=C(\CC)NC1C=CC=CC1
InChIInChI=1S/C60H80N4/c1-5-8-13-24-45(4)54(56(7-3)62-53-32-20-12-21-33-53)40-34-46-35-41-55(49-27-16-10-17-28-49)59(43-46)61-42-22-31-50(23-6-2)57-44-58(64-60(63-57)52-29-18-11-19-30-52)51-38-36-48(37-39-51)47-25-14-9-15-26-47/h5,8,10-13,16-22,24,27,29,31-32,34,36,38,40,43,47,49-50,52-53,55,58-62,64H,1,6-7,9,14-15,23,25-26,28,30,33,35,37,39,41-42,44H2,2-4H3/b13-8-,31-22-,40-34+,45-24+,56-54-/t49?,50?,52?,53?,55?,58?,59-,60?/m1/s1
InChIKeyFMTKIHCQFPFJDN-NUIYWQAKSA-N
XLogP14.26
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.33
LogP ≤ 514.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine?
The IUPAC name of (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine (CID 88581017) is (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine.
What is the SMILES notation for (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine?
The canonical SMILES for (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine is C=C/C=C\C=C(C)\C(/C=C/C1=C[C@@H](NC/C=C\C(CCC)C2=NC(C3C=CC=CC3)NC(C3=CC=C(C4CCCCC4)CC3)C2)C(C2C=CC=CC2)CC1)=C(\CC)NC1C=CC=CC1.
What is the InChIKey of (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine?
The InChIKey is FMTKIHCQFPFJDN-NUIYWQAKSA-N. The full InChI is InChI=1S/C60H80N4/c1-5-8-13-24-45(4)54(56(7-3)62-53-32-20-12-21-33-53)40-34-46-35-41-55(49-27-16-10-17-28-49)59(43-46)61-42-22-31-50(23-6-2)57-44-58(64-60(63-57)52-29-18-11-19-30-52)51-38-36-48(37-39-51)47-25-14-9-15-26-47/h5,8,10-13,16-22,24,27,29,31-32,34,36,38,40,43,47,49-50,52-53,55,58-62,64H,1,6-7,9,14-15,23,25-26,28,30,33,35,37,39,41-42,44H2,2-4H3/b13-8-,31-22-,40-34+,45-24+,56-54-/t49?,50?,52?,53?,55?,58?,59-,60?/m1/s1.
What are the key properties of (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine?
(1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine has a molecular weight of 857.33 g/mol, XLogP of 14.26, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-cyclohexa-2,4-dien-1-yl-3-[(1E,3Z,4E,6Z)-3-[1-(cyclohexa-2,4-dien-1-ylamino)propylidene]-4-methylnona-1,4,6,8-tetraenyl]-N-[(Z)-4-[2-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]hept-2-enyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 88581017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).