1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate

C31H49N3O8S — CID 59855442

About 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate

1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 59855442) has the molecular formula C31H49N3O8S and a molecular weight of 623.81 g/mol. Its IUPAC name is 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate
• PubChem CID: 59855442
• Molecular Formula: C31H49N3O8S
• Molecular Weight: 623.81 g/mol
• Exact Mass: 623.32
• IUPAC Name: 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate
• SMILES: CC1=[N+](CCCCCC(=O)NCC(CCCCCC(=O)O)CNC(=O)OC(C)(C)C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
• InChI: InChI=1S/C31H49N3O8S/c1-22-31(5,6)25-19-24(43(39,40)41)16-17-26(25)34(22)18-12-8-10-14-27(35)32-20-23(13-9-7-11-15-28(36)37)21-33-29(38)42-30(2,3)4/h16-17,19,23H,7-15,18,20-21H2,1-6H3,(H3-,32,33,35,36,37,38,39,40,41)
• InChIKey: GEXMJYYCZQCUAI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 164.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.81
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate?

The IUPAC name of 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate (CID 59855442) is 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate is CC1=[N+](CCCCCC(=O)NCC(CCCCCC(=O)O)CNC(=O)OC(C)(C)C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.

What is the InChIKey of 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate?

The InChIKey is GEXMJYYCZQCUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O8S/c1-22-31(5,6)25-19-24(43(39,40)41)16-17-26(25)34(22)18-12-8-10-14-27(35)32-20-23(13-9-7-11-15-28(36)37)21-33-29(38)42-30(2,3)4/h16-17,19,23H,7-15,18,20-21H2,1-6H3,(H3-,32,33,35,36,37,38,39,40,41).

What are the key properties of 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate?

1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 623.81 g/mol, XLogP of 4.84, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 59855442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).