1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid

C23H36N4O4 — CID 54605046

IUPAC1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid
SMILESCCN(CC)CCCC(C)NCCCNc1cccc2cccnc12.O=C(O)C(=O)O
InChIInChI=1S/C21H34N4.C2H2O4/c1-4-25(5-2)17-8-10-18(3)22-15-9-16-23-20-13-6-11-19-12-7-14-24-21(19)20;3-1(4)2(5)6/h6-7,11-14,18,22-23H,4-5,8-10,15-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXQEOQQCOWTWKNU-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.29
Rot. Bonds12

About 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid

1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid (PubChem CID 54605046) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid
PubChem CID54605046
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid
SMILESCCN(CC)CCCC(C)NCCCNc1cccc2cccnc12.O=C(O)C(=O)O
InChIInChI=1S/C21H34N4.C2H2O4/c1-4-25(5-2)17-8-10-18(3)22-15-9-16-23-20-13-6-11-19-12-7-14-24-21(19)20;3-1(4)2(5)6/h6-7,11-14,18,22-23H,4-5,8-10,15-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXQEOQQCOWTWKNU-UHFFFAOYSA-N
XLogP3.29
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid?
The IUPAC name of 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid (CID 54605046) is 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid is CCN(CC)CCCC(C)NCCCNc1cccc2cccnc12.O=C(O)C(=O)O.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid?
The InChIKey is XQEOQQCOWTWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4.C2H2O4/c1-4-25(5-2)17-8-10-18(3)22-15-9-16-23-20-13-6-11-19-12-7-14-24-21(19)20;3-1(4)2(5)6/h6-7,11-14,18,22-23H,4-5,8-10,15-17H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid?
1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid has a molecular weight of 432.57 g/mol, XLogP of 3.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[3-(quinolin-8-ylamino)propyl]pentane-1,4-diamine;oxalic acid is sourced from PubChem (CID 54605046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).