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

C35H41N9O9 — CID 11607326

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;bis(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
InChIInChI=1S/C17H21NO.2C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2*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;2*4H,3H2,1-2H3,(H,14,15)
InChIKeyCOTYIKUDNNMSDT-UHFFFAOYSA-N
MW731.77 g/mol
LogP0.39
Rot. Bonds10

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

2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) (PubChem CID 11607326) has the molecular formula C35H41N9O9 and a molecular weight of 731.77 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid).

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)
PubChem CID11607326
Molecular FormulaC35H41N9O9
Molecular Weight731.77 g/mol
Exact Mass731.30
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;bis(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
InChIInChI=1S/C17H21NO.2C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2*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;2*4H,3H2,1-2H3,(H,14,15)
InChIKeyCOTYIKUDNNMSDT-UHFFFAOYSA-N
XLogP0.39
TPSA210.71 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.77
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) (CID 11607326) is 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid).
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;bis(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.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
The InChIKey is COTYIKUDNNMSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.2C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2*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;2*4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)?
2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) has a molecular weight of 731.77 g/mol, XLogP of 0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid) is sourced from PubChem (CID 11607326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).