(3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene

C43H70N4 — CID 142511019

IUPAC(3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCN2CCC[C@@H]2C1)C(C)CC.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C33H50N4.C10H20/c1-9-25(5)31(17-16-29(10-2)37-20-19-36-18-12-15-30(36)23-37)35-33(22-27(7)28-13-11-14-28)32(34-8)21-26(6)24(3)4;1-5-7-8-10(4)9(3)6-2/h10,16-17,21-22,25,30H,3,9,11-15,18-20,23H2,1-2,4-8H3;8-9H,5-7H2,1-4H3/b17-16-,26-21+,29-10+,33-22-,34-32+,35-31+;10-8-/t25?,30-;/m1./s1
InChIKeyIDUKQGHONDMVTJ-FVDHENBESA-N
MW643.06 g/mol
LogP11.47
Rot. Bonds14

About (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene

(3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511019) has the molecular formula C43H70N4 and a molecular weight of 643.06 g/mol. Its IUPAC name is (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name(3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511019
Molecular FormulaC43H70N4
Molecular Weight643.06 g/mol
Exact Mass642.56
IUPAC Name(3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCN2CCC[C@@H]2C1)C(C)CC.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C33H50N4.C10H20/c1-9-25(5)31(17-16-29(10-2)37-20-19-36-18-12-15-30(36)23-37)35-33(22-27(7)28-13-11-14-28)32(34-8)21-26(6)24(3)4;1-5-7-8-10(4)9(3)6-2/h10,16-17,21-22,25,30H,3,9,11-15,18-20,23H2,1-2,4-8H3;8-9H,5-7H2,1-4H3/b17-16-,26-21+,29-10+,33-22-,34-32+,35-31+;10-8-/t25?,30-;/m1./s1
InChIKeyIDUKQGHONDMVTJ-FVDHENBESA-N
XLogP11.47
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.06
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene (CID 142511019) is (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCN2CCC[C@@H]2C1)C(C)CC.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is IDUKQGHONDMVTJ-FVDHENBESA-N. The full InChI is InChI=1S/C33H50N4.C10H20/c1-9-25(5)31(17-16-29(10-2)37-20-19-36-18-12-15-30(36)23-37)35-33(22-27(7)28-13-11-14-28)32(34-8)21-26(6)24(3)4;1-5-7-8-10(4)9(3)6-2/h10,16-17,21-22,25,30H,3,9,11-15,18-20,23H2,1-2,4-8H3;8-9H,5-7H2,1-4H3/b17-16-,26-21+,29-10+,33-22-,34-32+,35-31+;10-8-/t25?,30-;/m1./s1.
What are the key properties of (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene?
(3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 643.06 g/mol, XLogP of 11.47, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-6-N-[(5Z,7E)-7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methylnona-5,7-dien-4-ylidene]-8-cyclobutylidene-5-N,2,3-trimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).