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;methanol

C32H46N6O10 — CID 139203717

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;methanol
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.CO.CO
InChIInChI=1S/C30H38N6O8.2CH4O/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;2*1-2/h1-4H,11-24H2,5-6H3;2*2H,1H3
InChIKeyJWFCPWLAKNVHOH-UHFFFAOYSA-N
MW674.75 g/mol
LogP-3.99
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;methanol

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;methanol (PubChem CID 139203717) has the molecular formula C32H46N6O10 and a molecular weight of 674.75 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;methanol.

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;methanol
PubChem CID139203717
Molecular FormulaC32H46N6O10
Molecular Weight674.75 g/mol
Exact Mass674.33
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;methanol
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.CO.CO
InChIInChI=1S/C30H38N6O8.2CH4O/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;2*1-2/h1-4H,11-24H2,5-6H3;2*2H,1H3
InChIKeyJWFCPWLAKNVHOH-UHFFFAOYSA-N
XLogP-3.99
TPSA180.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.75
LogP ≤ 5-3.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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;methanol with MolForge

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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;methanol?
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;methanol (CID 139203717) 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;methanol.
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;methanol?
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;methanol 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.CO.CO.
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;methanol?
The InChIKey is JWFCPWLAKNVHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O8.2CH4O/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;2*1-2/h1-4H,11-24H2,5-6H3;2*2H,1H3.
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;methanol?
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;methanol has a molecular weight of 674.75 g/mol, XLogP of -3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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;methanol is sourced from PubChem (CID 139203717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).