2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)

C44H51N13O13 — CID 173221488

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C17H21NO.3C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;3*4H,3H2,1-2H3,(H,14,15)
InChIKeyYLGGXZHMINSVKO-UHFFFAOYSA-N
MW969.97 g/mol
LogP-1.09
Rot. Bonds12

About 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)

2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) (PubChem CID 173221488) has the molecular formula C44H51N13O13 and a molecular weight of 969.97 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid).

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)
PubChem CID173221488
Molecular FormulaC44H51N13O13
Molecular Weight969.97 g/mol
Exact Mass969.37
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C17H21NO.3C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;3*4H,3H2,1-2H3,(H,14,15)
InChIKeyYLGGXZHMINSVKO-UHFFFAOYSA-N
XLogP-1.09
TPSA309.83 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.97
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) (CID 173221488) is 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid).
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) is CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
The InChIKey is YLGGXZHMINSVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.3C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;3*4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) has a molecular weight of 969.97 g/mol, XLogP of -1.09, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) is sourced from PubChem (CID 173221488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).