N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

C46H60F6N8O8 — CID 164613810

IUPACN-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H58N8O4.2C2HF3O2/c51-37(21-23-39(53)49-35-19-9-15-33-17-11-29-47-41(33)35)45-31-13-27-43-25-7-5-3-1-2-4-6-8-26-44-28-14-32-46-38(52)22-24-40(54)50-36-20-10-16-34-18-12-30-48-42(34)36;2*3-2(4,5)1(6)7/h9-12,15-20,29-30,43-44H,1-8,13-14,21-28,31-32H2,(H,45,51)(H,46,52)(H,49,53)(H,50,54);2*(H,6,7)
InChIKeyJZIOBFXFAFDPEM-UHFFFAOYSA-N
MW967.02 g/mol
LogP7.50
Rot. Bonds27

About N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164613810) has the molecular formula C46H60F6N8O8 and a molecular weight of 967.02 g/mol. Its IUPAC name is N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164613810
Molecular FormulaC46H60F6N8O8
Molecular Weight967.02 g/mol
Exact Mass966.44
IUPAC NameN-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H58N8O4.2C2HF3O2/c51-37(21-23-39(53)49-35-19-9-15-33-17-11-29-47-41(33)35)45-31-13-27-43-25-7-5-3-1-2-4-6-8-26-44-28-14-32-46-38(52)22-24-40(54)50-36-20-10-16-34-18-12-30-48-42(34)36;2*3-2(4,5)1(6)7/h9-12,15-20,29-30,43-44H,1-8,13-14,21-28,31-32H2,(H,45,51)(H,46,52)(H,49,53)(H,50,54);2*(H,6,7)
InChIKeyJZIOBFXFAFDPEM-UHFFFAOYSA-N
XLogP7.50
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.02
LogP ≤ 57.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (CID 164613810) is N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JZIOBFXFAFDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N8O4.2C2HF3O2/c51-37(21-23-39(53)49-35-19-9-15-33-17-11-29-47-41(33)35)45-31-13-27-43-25-7-5-3-1-2-4-6-8-26-44-28-14-32-46-38(52)22-24-40(54)50-36-20-10-16-34-18-12-30-48-42(34)36;2*3-2(4,5)1(6)7/h9-12,15-20,29-30,43-44H,1-8,13-14,21-28,31-32H2,(H,45,51)(H,46,52)(H,49,53)(H,50,54);2*(H,6,7).
What are the key properties of N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 967.02 g/mol, XLogP of 7.50, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[10-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164613810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).