4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C27H42N2S — CID 155735901

About 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155735901) has the molecular formula C27H42N2S and a molecular weight of 426.71 g/mol. Its IUPAC name is 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
• PubChem CID: 155735901
• Molecular Formula: C27H42N2S
• Molecular Weight: 426.71 g/mol
• Exact Mass: 426.31
• IUPAC Name: 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
• SMILES: C=C(S/C=C\C)C1=NCC(C(/C=C\CC(C)C)=C/CC)=C2CC(CCCCC)CN12
• InChI: InChI=1S/C27H42N2S/c1-7-10-11-15-23-18-26-25(24(13-8-2)16-12-14-21(4)5)19-28-27(29(26)20-23)22(6)30-17-9-3/h9,12-13,16-17,21,23H,6-8,10-11,14-15,18-20H2,1-5H3/b16-12-,17-9-,24-13+
• InChIKey: KQYZYMLDGJSBTG-RXVCFTMPSA-N
• XLogP: 8.27
• TPSA: 15.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.71
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

The IUPAC name of 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155735901) is 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

What is the SMILES notation for 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

The canonical SMILES for 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C=C(S/C=C\C)C1=NCC(C(/C=C\CC(C)C)=C/CC)=C2CC(CCCCC)CN12.

What is the InChIKey of 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

The InChIKey is KQYZYMLDGJSBTG-RXVCFTMPSA-N. The full InChI is InChI=1S/C27H42N2S/c1-7-10-11-15-23-18-26-25(24(13-8-2)16-12-14-21(4)5)19-28-27(29(26)20-23)22(6)30-17-9-3/h9,12-13,16-17,21,23H,6-8,10-11,14-15,18-20H2,1-5H3/b16-12-,17-9-,24-13+.

What are the key properties of 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 426.71 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E,5Z)-8-methylnona-3,5-dien-4-yl]-6-pentyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155735901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).