10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C30H46N8O12 — CID 101418290

IUPAC10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(CN3CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC3)cc2)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C30H46N8O12/c39-25(40)33-9-5-31(6-10-34(26(41)42)14-18-37(17-13-33)29(47)48)21-23-1-2-24(4-3-23)22-32-7-11-35(27(43)44)15-19-38(30(49)50)20-16-36(12-8-32)28(45)46/h1-4H,5-22H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyGXOFLJLYAGBSNZ-UHFFFAOYSA-N
MW710.74 g/mol
LogP1.20
Rot. Bonds4

About 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 101418290) has the molecular formula C30H46N8O12 and a molecular weight of 710.74 g/mol. Its IUPAC name is 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Name10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID101418290
Molecular FormulaC30H46N8O12
Molecular Weight710.74 g/mol
Exact Mass710.32
IUPAC Name10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(CN3CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC3)cc2)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C30H46N8O12/c39-25(40)33-9-5-31(6-10-34(26(41)42)14-18-37(17-13-33)29(47)48)21-23-1-2-24(4-3-23)22-32-7-11-35(27(43)44)15-19-38(30(49)50)20-16-36(12-8-32)28(45)46/h1-4H,5-22H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyGXOFLJLYAGBSNZ-UHFFFAOYSA-N
XLogP1.20
TPSA249.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.74
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 101418290) is 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is O=C(O)N1CCN(Cc2ccc(CN3CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC3)cc2)CCN(C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is GXOFLJLYAGBSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N8O12/c39-25(40)33-9-5-31(6-10-34(26(41)42)14-18-37(17-13-33)29(47)48)21-23-1-2-24(4-3-23)22-32-7-11-35(27(43)44)15-19-38(30(49)50)20-16-36(12-8-32)28(45)46/h1-4H,5-22H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 710.74 g/mol, XLogP of 1.20, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 101418290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).