1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C48H69N9O6 — CID 71745000

IUPAC1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCc1cc(C)cc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC2=O)c1
InChIInChI=1S/C48H69N9O6/c1-34-16-35(2)20-40(19-34)25-55-31-43(58)53(14-8-11-50)29-47(62)57(27-42-23-38(5)18-39(6)24-42)33-45(60)54(15-9-12-51)30-48(63)56(26-41-21-36(3)17-37(4)22-41)32-44(59)52(13-7-10-49)28-46(55)61/h16-24H,7-15,25-33,49-51H2,1-6H3
InChIKeyDFRHEORECJCVEQ-UHFFFAOYSA-N
MW868.14 g/mol
LogP2.47
Rot. Bonds15

About 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 71745000) has the molecular formula C48H69N9O6 and a molecular weight of 868.14 g/mol. Its IUPAC name is 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID71745000
Molecular FormulaC48H69N9O6
Molecular Weight868.14 g/mol
Exact Mass867.54
IUPAC Name1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCc1cc(C)cc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC2=O)c1
InChIInChI=1S/C48H69N9O6/c1-34-16-35(2)20-40(19-34)25-55-31-43(58)53(14-8-11-50)29-47(62)57(27-42-23-38(5)18-39(6)24-42)33-45(60)54(15-9-12-51)30-48(63)56(26-41-21-36(3)17-37(4)22-41)32-44(59)52(13-7-10-49)28-46(55)61/h16-24H,7-15,25-33,49-51H2,1-6H3
InChIKeyDFRHEORECJCVEQ-UHFFFAOYSA-N
XLogP2.47
TPSA199.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500868.14
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 71745000) is 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is Cc1cc(C)cc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC2=O)c1.
What is the InChIKey of 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is DFRHEORECJCVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69N9O6/c1-34-16-35(2)20-40(19-34)25-55-31-43(58)53(14-8-11-50)29-47(62)57(27-42-23-38(5)18-39(6)24-42)33-45(60)54(15-9-12-51)30-48(63)56(26-41-21-36(3)17-37(4)22-41)32-44(59)52(13-7-10-49)28-46(55)61/h16-24H,7-15,25-33,49-51H2,1-6H3.
What are the key properties of 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 868.14 g/mol, XLogP of 2.47, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 71745000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).