1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C48H60N8O6 — CID 46228486

IUPAC1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C48H60N8O6/c49-25-13-15-27-51-33-46(60)56(32-42-23-11-4-12-24-42)38-48(62)54(30-40-19-7-2-8-20-40)36-44(58)52(28-16-14-26-50)34-45(59)55(31-41-21-9-3-10-22-41)37-47(61)53(35-43(51)57)29-39-17-5-1-6-18-39/h1-12,17-24H,13-16,25-38,49-50H2
InChIKeyAJAQGORZCCCKGK-UHFFFAOYSA-N
MW845.06 g/mol
LogP3.25
Rot. Bonds16

About 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 46228486) has the molecular formula C48H60N8O6 and a molecular weight of 845.06 g/mol. Its IUPAC name is 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID46228486
Molecular FormulaC48H60N8O6
Molecular Weight845.06 g/mol
Exact Mass844.46
IUPAC Name1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C48H60N8O6/c49-25-13-15-27-51-33-46(60)56(32-42-23-11-4-12-24-42)38-48(62)54(30-40-19-7-2-8-20-40)36-44(58)52(28-16-14-26-50)34-45(59)55(31-41-21-9-3-10-22-41)37-47(61)53(35-43(51)57)29-39-17-5-1-6-18-39/h1-12,17-24H,13-16,25-38,49-50H2
InChIKeyAJAQGORZCCCKGK-UHFFFAOYSA-N
XLogP3.25
TPSA173.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500845.06
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-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 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 46228486) is 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is NCCCCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O.
What is the InChIKey of 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is AJAQGORZCCCKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N8O6/c49-25-13-15-27-51-33-46(60)56(32-42-23-11-4-12-24-42)38-48(62)54(30-40-19-7-2-8-20-40)36-44(58)52(28-16-14-26-50)34-45(59)55(31-41-21-9-3-10-22-41)37-47(61)53(35-43(51)57)29-39-17-5-1-6-18-39/h1-12,17-24H,13-16,25-38,49-50H2.
What are the key properties of 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 845.06 g/mol, XLogP of 3.25, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 46228486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).