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

C45H63N9O6 — CID 71746155

IUPAC1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCc1ccc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3ccc(C)cc3)CC(=O)N(CCCN)CC(=O)N(Cc3ccc(C)cc3)CC(=O)N(CCCN)CC2=O)cc1
InChIInChI=1S/C45H63N9O6/c1-34-7-13-37(14-8-34)25-52-31-40(55)50(23-5-20-47)29-44(59)54(27-39-17-11-36(3)12-18-39)33-42(57)51(24-6-21-48)30-45(60)53(26-38-15-9-35(2)10-16-38)32-41(56)49(22-4-19-46)28-43(52)58/h7-18H,4-6,19-33,46-48H2,1-3H3
InChIKeyGDYMPRXZBCUTJP-UHFFFAOYSA-N
MW826.06 g/mol
LogP1.54
Rot. Bonds15

About 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)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[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 71746155) has the molecular formula C45H63N9O6 and a molecular weight of 826.06 g/mol. Its IUPAC name is 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)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[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID71746155
Molecular FormulaC45H63N9O6
Molecular Weight826.06 g/mol
Exact Mass825.49
IUPAC Name1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCc1ccc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3ccc(C)cc3)CC(=O)N(CCCN)CC(=O)N(Cc3ccc(C)cc3)CC(=O)N(CCCN)CC2=O)cc1
InChIInChI=1S/C45H63N9O6/c1-34-7-13-37(14-8-34)25-52-31-40(55)50(23-5-20-47)29-44(59)54(27-39-17-11-36(3)12-18-39)33-42(57)51(24-6-21-48)30-45(60)53(26-38-15-9-35(2)10-16-38)32-41(56)49(22-4-19-46)28-43(52)58/h7-18H,4-6,19-33,46-48H2,1-3H3
InChIKeyGDYMPRXZBCUTJP-UHFFFAOYSA-N
XLogP1.54
TPSA199.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.06
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)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[(4-methylphenyl)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[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 71746155) is 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)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[(4-methylphenyl)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[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is Cc1ccc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3ccc(C)cc3)CC(=O)N(CCCN)CC(=O)N(Cc3ccc(C)cc3)CC(=O)N(CCCN)CC2=O)cc1.
What is the InChIKey of 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is GDYMPRXZBCUTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N9O6/c1-34-7-13-37(14-8-34)25-52-31-40(55)50(23-5-20-47)29-44(59)54(27-39-17-11-36(3)12-18-39)33-42(57)51(24-6-21-48)30-45(60)53(26-38-15-9-35(2)10-16-38)32-41(56)49(22-4-19-46)28-43(52)58/h7-18H,4-6,19-33,46-48H2,1-3H3.
What are the key properties of 1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)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[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 826.06 g/mol, XLogP of 1.54, 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[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 71746155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).