1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C30H54N6O12 — CID 71545629

IUPAC1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCOCCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O
InChIInChI=1S/C30H54N6O12/c1-43-13-7-31-19-26(38)33(9-15-45-3)21-28(40)35(11-17-47-5)23-30(42)36(12-18-48-6)24-29(41)34(10-16-46-4)22-27(39)32(8-14-44-2)20-25(31)37/h7-24H2,1-6H3
InChIKeyXXBPDLPASFFGQB-UHFFFAOYSA-N
MW690.79 g/mol
LogP-3.15
Rot. Bonds18

About 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 71545629) has the molecular formula C30H54N6O12 and a molecular weight of 690.79 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID71545629
Molecular FormulaC30H54N6O12
Molecular Weight690.79 g/mol
Exact Mass690.38
IUPAC Name1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCOCCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O
InChIInChI=1S/C30H54N6O12/c1-43-13-7-31-19-26(38)33(9-15-45-3)21-28(40)35(11-17-47-5)23-30(42)36(12-18-48-6)24-29(41)34(10-16-46-4)22-27(39)32(8-14-44-2)20-25(31)37/h7-24H2,1-6H3
InChIKeyXXBPDLPASFFGQB-UHFFFAOYSA-N
XLogP-3.15
TPSA177.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 71545629) is 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is COCCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.
What is the InChIKey of 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is XXBPDLPASFFGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N6O12/c1-43-13-7-31-19-26(38)33(9-15-45-3)21-28(40)35(11-17-47-5)23-30(42)36(12-18-48-6)24-29(41)34(10-16-46-4)22-27(39)32(8-14-44-2)20-25(31)37/h7-24H2,1-6H3.
What are the key properties of 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 690.79 g/mol, XLogP of -3.15, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 71545629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).