(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane

C40H64N6 — CID 143346807

About (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane

(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane (PubChem CID 143346807) has the molecular formula C40H64N6 and a molecular weight of 628.99 g/mol. Its IUPAC name is (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane.

Molecular Properties

• Compound Name: (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
• PubChem CID: 143346807
• Molecular Formula: C40H64N6
• Molecular Weight: 628.99 g/mol
• Exact Mass: 628.52
• IUPAC Name: (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
• SMILES: C=CC/C(=N\C(=N\C(=C)C)N(C)CC(=C)NCC(C)=CC/C(N=C(C)C)=C(/C)CC)C(=C)NC(C)/C(C)=C/C=C(C=C)C=C.CC
• InChI: InChI=1S/C38H58N6.C2H6/c1-16-20-37(34(14)42-33(13)31(11)22-23-35(18-3)19-4)43-38(41-28(7)8)44(15)26-32(12)39-25-29(9)21-24-36(30(10)17-2)40-27(5)6;1-2/h16,18-19,21-23,33,39,42H,1,3-4,7,12,14,17,20,24-26H2,2,5-6,8-11,13,15H3;1-2H3/b29-21?,31-22+,36-30+,41-38-,43-37+
• InChIKey: CFDJNDUAQDNWOM-VOSSDMCXSA-N
• XLogP: 10.19
• TPSA: 64.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.99
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane?

The IUPAC name of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane (CID 143346807) is (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane.

What is the SMILES notation for (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane?

The canonical SMILES for (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane is C=CC/C(=N\C(=N\C(=C)C)N(C)CC(=C)NCC(C)=CC/C(N=C(C)C)=C(/C)CC)C(=C)NC(C)/C(C)=C/C=C(C=C)C=C.CC.

What is the InChIKey of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane?

The InChIKey is CFDJNDUAQDNWOM-VOSSDMCXSA-N. The full InChI is InChI=1S/C38H58N6.C2H6/c1-16-20-37(34(14)42-33(13)31(11)22-23-35(18-3)19-4)43-38(41-28(7)8)44(15)26-32(12)39-25-29(9)21-24-36(30(10)17-2)40-27(5)6;1-2/h16,18-19,21-23,33,39,42H,1,3-4,7,12,14,17,20,24-26H2,2,5-6,8-11,13,15H3;1-2H3/b29-21?,31-22+,36-30+,41-38-,43-37+;.

What are the key properties of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane?

(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane has a molecular weight of 628.99 g/mol, XLogP of 10.19, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane is sourced from PubChem (CID 143346807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).