4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid

C24H36N2O5S — CID 11754199

About 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid

4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid (PubChem CID 11754199) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid
• PubChem CID: 11754199
• Molecular Formula: C24H36N2O5S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.23
• IUPAC Name: 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CCS(=O)(=O)O)C(N)=O)C(C)(C)CCC1
• InChI: InChI=1S/C24H36N2O5S/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)16-22(27)26-21(23(25)28)13-15-32(29,30)31/h6,8-9,11-12,16,21H,7,10,13-15H2,1-5H3,(H2,25,28)(H,26,27)(H,29,30,31)/b9-6+,12-11+,17-8+,18-16+
• InChIKey: HDJKYMFJCYVNRA-LYKFAKFTSA-N
• XLogP: 3.77
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid (CID 11754199) is 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CCS(=O)(=O)O)C(N)=O)C(C)(C)CCC1.

What is the InChIKey of 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid?

The InChIKey is HDJKYMFJCYVNRA-LYKFAKFTSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)16-22(27)26-21(23(25)28)13-15-32(29,30)31/h6,8-9,11-12,16,21H,7,10,13-15H2,1-5H3,(H2,25,28)(H,26,27)(H,29,30,31)/b9-6+,12-11+,17-8+,18-16+.

What are the key properties of 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid?

4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid has a molecular weight of 464.63 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 11754199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).