(3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol

C28H45FN2S — CID 130243165

About (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol

(3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol (PubChem CID 130243165) has the molecular formula C28H45FN2S and a molecular weight of 460.75 g/mol. Its IUPAC name is (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol.

Molecular Properties

• Compound Name: (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol
• PubChem CID: 130243165
• Molecular Formula: C28H45FN2S
• Molecular Weight: 460.75 g/mol
• Exact Mass: 460.33
• IUPAC Name: (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol
• SMILES: C=C/C=C(\C=C/C)C/C(=C\C=C(/NC)C(C)F)NC/C(C(=C)C)=C(\S)C(C)(C)CCCC
• InChI: InChI=1S/C28H45FN2S/c1-10-13-18-28(7,8)27(32)25(21(4)5)20-31-24(16-17-26(30-9)22(6)29)19-23(14-11-2)15-12-3/h11-12,14-17,22,30-32H,2,4,10,13,18-20H2,1,3,5-9H3/b15-12-,23-14+,24-16+,26-17-,27-25+
• InChIKey: ZJPVYSWMZAOHSB-GZOWUYQISA-N
• XLogP: 7.98
• TPSA: 24.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.75
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol?

The IUPAC name of (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol (CID 130243165) is (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol.

What is the SMILES notation for (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol?

The canonical SMILES for (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol is C=C/C=C(\C=C/C)C/C(=C\C=C(/NC)C(C)F)NC/C(C(=C)C)=C(\S)C(C)(C)CCCC.

What is the InChIKey of (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol?

The InChIKey is ZJPVYSWMZAOHSB-GZOWUYQISA-N. The full InChI is InChI=1S/C28H45FN2S/c1-10-13-18-28(7,8)27(32)25(21(4)5)20-31-24(16-17-26(30-9)22(6)29)19-23(14-11-2)15-12-3/h11-12,14-17,22,30-32H,2,4,10,13,18-20H2,1,3,5-9H3/b15-12-,23-14+,24-16+,26-17-,27-25+.

What are the key properties of (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol?

(3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol has a molecular weight of 460.75 g/mol, XLogP of 7.98, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol is sourced from PubChem (CID 130243165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).