acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

C27H55N5O7 — CID 170747892

About acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 170747892) has the molecular formula C27H55N5O7 and a molecular weight of 561.77 g/mol. Its IUPAC name is acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

• Compound Name: acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• PubChem CID: 170747892
• Molecular Formula: C27H55N5O7
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.41
• IUPAC Name: acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• SMILES: CC.CC=O.CCN1CCN(CC=O)CCN(CC(=O)NCCCCCC=O)CCN(CC(=O)O)CC1.CO
• InChI: InChI=1S/C22H41N5O5.C2H4O.C2H6.CH4O/c1-2-24-8-10-25(16-18-29)11-13-26(14-15-27(12-9-24)20-22(31)32)19-21(30)23-7-5-3-4-6-17-28;1-2-3;2*1-2/h17-18H,2-16,19-20H2,1H3,(H,23,30)(H,31,32);2H,1H3;1-2H3;2H,1H3
• InChIKey: VNWRSCHNFISTBT-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 150.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The IUPAC name of acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 170747892) is acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

What is the SMILES notation for acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The canonical SMILES for acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CC.CC=O.CCN1CCN(CC=O)CCN(CC(=O)NCCCCCC=O)CCN(CC(=O)O)CC1.CO.

What is the InChIKey of acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The InChIKey is VNWRSCHNFISTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O5.C2H4O.C2H6.CH4O/c1-2-24-8-10-25(16-18-29)11-13-26(14-15-27(12-9-24)20-22(31)32)19-21(30)23-7-5-3-4-6-17-28;1-2-3;2*1-2/h17-18H,2-16,19-20H2,1H3,(H,23,30)(H,31,32);2H,1H3;1-2H3;2H,1H3.

What are the key properties of acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 561.77 g/mol, XLogP of 0.23, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 170747892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).