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

C60H96N12O22 — CID 139064633

IUPACbis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(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(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.C#CCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.O.O
InChIInChI=1S/2C30H46N6O10.2H2O/c2*1-7-9-31-19-27(39)35(13-17-45-5)23-30(42)34(12-16-44-4)22-26(38)32(10-8-2)20-28(40)36(14-18-46-6)24-29(41)33(11-15-43-3)21-25(31)37;;/h2*1-2H,9-24H2,3-6H3;2*1H2
InChIKeyBJASMGMPWLDQGY-UHFFFAOYSA-N
MW1337.49 g/mol
LogP-8.00
Rot. Bonds28

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

bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate (PubChem CID 139064633) has the molecular formula C60H96N12O22 and a molecular weight of 1337.49 g/mol. Its IUPAC name is bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate.

Molecular Properties

Compound Namebis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate
PubChem CID139064633
Molecular FormulaC60H96N12O22
Molecular Weight1337.49 g/mol
Exact Mass1336.68
IUPAC Namebis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(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(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.C#CCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.O.O
InChIInChI=1S/2C30H46N6O10.2H2O/c2*1-7-9-31-19-27(39)35(13-17-45-5)23-30(42)34(12-16-44-4)22-26(38)32(10-8-2)20-28(40)36(14-18-46-6)24-29(41)33(11-15-43-3)21-25(31)37;;/h2*1-2H,9-24H2,3-6H3;2*1H2
InChIKeyBJASMGMPWLDQGY-UHFFFAOYSA-N
XLogP-8.00
TPSA380.56 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.49
LogP ≤ 5-8.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate?
The IUPAC name of bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate (CID 139064633) is bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate.
What is the SMILES notation for bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate?
The canonical SMILES for bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(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(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.C#CCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.O.O.
What is the InChIKey of bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate?
The InChIKey is BJASMGMPWLDQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H46N6O10.2H2O/c2*1-7-9-31-19-27(39)35(13-17-45-5)23-30(42)34(12-16-44-4)22-26(38)32(10-8-2)20-28(40)36(14-18-46-6)24-29(41)33(11-15-43-3)21-25(31)37;;/h2*1-2H,9-24H2,3-6H3;2*1H2.
What are the key properties of bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate?
bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate has a molecular weight of 1337.49 g/mol, XLogP of -8.00, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone);dihydrate is sourced from PubChem (CID 139064633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).