N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid

C25H41N3O12 — CID 3063947

IUPACN,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid
SMILESCCCCCCCCN(CCN(CC)CC)c1ccccn1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C19H35N3.3C2H2O4/c1-4-7-8-9-10-13-16-22(18-17-21(5-2)6-3)19-14-11-12-15-20-19;3*3-1(4)2(5)6/h11-12,14-15H,4-10,13,16-18H2,1-3H3;3*(H,3,4)(H,5,6)
InChIKeyWYYMSJLIHAYVBY-UHFFFAOYSA-N
MW575.61 g/mol
LogP2.06
Rot. Bonds13

About N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid

N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid (PubChem CID 3063947) has the molecular formula C25H41N3O12 and a molecular weight of 575.61 g/mol. Its IUPAC name is N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid
PubChem CID3063947
Molecular FormulaC25H41N3O12
Molecular Weight575.61 g/mol
Exact Mass575.27
IUPAC NameN,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid
SMILESCCCCCCCCN(CCN(CC)CC)c1ccccn1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C19H35N3.3C2H2O4/c1-4-7-8-9-10-13-16-22(18-17-21(5-2)6-3)19-14-11-12-15-20-19;3*3-1(4)2(5)6/h11-12,14-15H,4-10,13,16-18H2,1-3H3;3*(H,3,4)(H,5,6)
InChIKeyWYYMSJLIHAYVBY-UHFFFAOYSA-N
XLogP2.06
TPSA243.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 52.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid?
The IUPAC name of N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid (CID 3063947) is N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid?
The canonical SMILES for N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid is CCCCCCCCN(CCN(CC)CC)c1ccccn1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid?
The InChIKey is WYYMSJLIHAYVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3.3C2H2O4/c1-4-7-8-9-10-13-16-22(18-17-21(5-2)6-3)19-14-11-12-15-20-19;3*3-1(4)2(5)6/h11-12,14-15H,4-10,13,16-18H2,1-3H3;3*(H,3,4)(H,5,6).
What are the key properties of N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid?
N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid has a molecular weight of 575.61 g/mol, XLogP of 2.06, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-octyl-N'-pyridin-2-ylethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 3063947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).