1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate

C30H42N6O10 — CID 139203718

IUPAC1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate
SMILESC#CCN1CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CC#C)CC1=O.O.O
InChIInChI=1S/C30H38N6O8.2H2O/c1-7-11-31-19-25(37)33(13-9-3)21-30(42)36(16-18-44-6)24-28(40)32(12-8-2)20-26(38)34(14-10-4)22-29(41)35(15-17-43-5)23-27(31)39;;/h1-4H,11-24H2,5-6H3;2*1H2
InChIKeyGGTQEANZOZYGTI-UHFFFAOYSA-N
MW646.70 g/mol
LogP-4.85
Rot. Bonds10

About 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate

1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate (PubChem CID 139203718) has the molecular formula C30H42N6O10 and a molecular weight of 646.70 g/mol. Its IUPAC name is 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate.

Molecular Properties

Compound Name1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate
PubChem CID139203718
Molecular FormulaC30H42N6O10
Molecular Weight646.70 g/mol
Exact Mass646.30
IUPAC Name1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate
SMILESC#CCN1CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CC#C)CC1=O.O.O
InChIInChI=1S/C30H38N6O8.2H2O/c1-7-11-31-19-25(37)33(13-9-3)21-30(42)36(16-18-44-6)24-28(40)32(12-8-2)20-26(38)34(14-10-4)22-29(41)35(15-17-43-5)23-27(31)39;;/h1-4H,11-24H2,5-6H3;2*1H2
InChIKeyGGTQEANZOZYGTI-UHFFFAOYSA-N
XLogP-4.85
TPSA203.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.70
LogP ≤ 5-4.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate?
The IUPAC name of 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate (CID 139203718) is 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate.
What is the SMILES notation for 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate?
The canonical SMILES for 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate is C#CCN1CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CC#C)CC1=O.O.O.
What is the InChIKey of 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate?
The InChIKey is GGTQEANZOZYGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O8.2H2O/c1-7-11-31-19-25(37)33(13-9-3)21-30(42)36(16-18-44-6)24-28(40)32(12-8-2)20-26(38)34(14-10-4)22-29(41)35(15-17-43-5)23-27(31)39;;/h1-4H,11-24H2,5-6H3;2*1H2.
What are the key properties of 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate?
1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate has a molecular weight of 646.70 g/mol, XLogP of -4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;dihydrate is sourced from PubChem (CID 139203718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).