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

C25H38N2O5S — CID 91568877

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

(2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 91568877) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 91568877
• Molecular Formula: C25H38N2O5S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.25
• IUPAC Name: (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N(C)C
• InChI: InChI=1S/C25H38N2O5S/c1-18(13-14-21-20(3)12-9-15-25(21,4)5)10-8-11-19(2)16-23(28)26-22(17-33(30,31)32)24(29)27(6)7/h8,10-11,13-14,16,22H,9,12,15,17H2,1-7H3,(H,26,28)(H,30,31,32)/t22-/m0/s1
• InChIKey: LMYFFDZIBBCDCT-QFIPXVFZSA-N
• XLogP: 3.98
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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 (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid (CID 91568877) is (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid.

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

The canonical SMILES for (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N(C)C.

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

The InChIKey is LMYFFDZIBBCDCT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-18(13-14-21-20(3)12-9-15-25(21,4)5)10-8-11-19(2)16-23(28)26-22(17-33(30,31)32)24(29)27(6)7/h8,10-11,13-14,16,22H,9,12,15,17H2,1-7H3,(H,26,28)(H,30,31,32)/t22-/m0/s1.

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

(2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 478.66 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 91568877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).