ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)

C36H62N2O7 — CID 142966684

About ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)

ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane) (PubChem CID 142966684) has the molecular formula C36H62N2O7 and a molecular weight of 634.90 g/mol. Its IUPAC name is ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane).

Molecular Properties

• Compound Name: ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)
• PubChem CID: 142966684
• Molecular Formula: C36H62N2O7
• Molecular Weight: 634.90 g/mol
• Exact Mass: 634.46
• IUPAC Name: ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)
• SMILES: CC.CC(C)C.CC(C)C.CCn1cc(C(=O)O)c(=O)c2cc(CCCNCCC(=O)OC3C(C)CC(OC)OC3C)ccc21
• InChI: InChI=1S/C26H36N2O7.2C4H10.C2H6/c1-5-28-15-20(26(31)32)24(30)19-14-18(8-9-21(19)28)7-6-11-27-12-10-22(29)35-25-16(2)13-23(33-4)34-17(25)3;2*1-4(2)3;1-2/h8-9,14-17,23,25,27H,5-7,10-13H2,1-4H3,(H,31,32);2*4H,1-3H3;1-2H3
• InChIKey: FTIJASBIDNMFOZ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)?

The IUPAC name of ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane) (CID 142966684) is ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane).

What is the SMILES notation for ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)?

The canonical SMILES for ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane) is CC.CC(C)C.CC(C)C.CCn1cc(C(=O)O)c(=O)c2cc(CCCNCCC(=O)OC3C(C)CC(OC)OC3C)ccc21.

What is the InChIKey of ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)?

The InChIKey is FTIJASBIDNMFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7.2C4H10.C2H6/c1-5-28-15-20(26(31)32)24(30)19-14-18(8-9-21(19)28)7-6-11-27-12-10-22(29)35-25-16(2)13-23(33-4)34-17(25)3;2*1-4(2)3;1-2/h8-9,14-17,23,25,27H,5-7,10-13H2,1-4H3,(H,31,32);2*4H,1-3H3;1-2H3.

What are the key properties of ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane)?

ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane) has a molecular weight of 634.90 g/mol, XLogP of 7.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-ethyl-6-[3-[[3-(6-methoxy-2,4-dimethyloxan-3-yl)oxy-3-oxopropyl]amino]propyl]-4-oxoquinoline-3-carboxylic acid;bis(2-methylpropane) is sourced from PubChem (CID 142966684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).