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

C49H61N7O6 — CID 134403575

IUPAC1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCCN1CC(=O)C(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C49H61N7O6/c50-25-13-15-27-52-34-44(57)43(29-39-17-5-1-6-18-39)30-45(58)54(31-40-19-7-2-8-20-40)36-47(60)53(28-16-14-26-51)35-48(61)56(33-42-23-11-4-12-24-42)38-49(62)55(37-46(52)59)32-41-21-9-3-10-22-41/h1-12,17-24,43H,13-16,25-38,50-51H2
InChIKeyDZTPERCNKZDGSP-UHFFFAOYSA-N
MW844.07 g/mol
LogP4.04
Rot. Bonds16

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

1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 134403575) has the molecular formula C49H61N7O6 and a molecular weight of 844.07 g/mol. Its IUPAC name is 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-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-pentazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID134403575
Molecular FormulaC49H61N7O6
Molecular Weight844.07 g/mol
Exact Mass843.47
IUPAC Name1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCCN1CC(=O)C(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C49H61N7O6/c50-25-13-15-27-52-34-44(57)43(29-39-17-5-1-6-18-39)30-45(58)54(31-40-19-7-2-8-20-40)36-47(60)53(28-16-14-26-51)35-48(61)56(33-42-23-11-4-12-24-42)38-49(62)55(37-46(52)59)32-41-21-9-3-10-22-41/h1-12,17-24,43H,13-16,25-38,50-51H2
InChIKeyDZTPERCNKZDGSP-UHFFFAOYSA-N
XLogP4.04
TPSA170.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500844.07
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-pentazacyclooctadecane-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-pentazacyclooctadecane-2,5,8,11,14,17-hexone (CID 134403575) is 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-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-pentazacyclooctadecane-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-pentazacyclooctadecane-2,5,8,11,14,17-hexone is NCCCCN1CC(=O)C(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-pentazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is DZTPERCNKZDGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N7O6/c50-25-13-15-27-52-34-44(57)43(29-39-17-5-1-6-18-39)30-45(58)54(31-40-19-7-2-8-20-40)36-47(60)53(28-16-14-26-51)35-48(61)56(33-42-23-11-4-12-24-42)38-49(62)55(37-46(52)59)32-41-21-9-3-10-22-41/h1-12,17-24,43H,13-16,25-38,50-51H2.
What are the key properties of 1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-2,5,8,11,14,17-hexone?
1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 844.07 g/mol, XLogP of 4.04, 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-pentazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 134403575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).