2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane

C30H63N5O9 — CID 166167811

About 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane

2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane (PubChem CID 166167811) has the molecular formula C30H63N5O9 and a molecular weight of 637.86 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane
• PubChem CID: 166167811
• Molecular Formula: C30H63N5O9
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.46
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane
• SMILES: CC(C)CCO.CCCC(C)C.CO.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCO)CC1
• InChI: InChI=1S/C18H33N5O7.C6H14.C5H12O.CH4O/c24-11-1-19-16(26)13-21-4-2-20(10-12-25)3-5-22(14-17(27)28)8-9-23(7-6-21)15-18(29)30;1-4-5-6(2)3;1-5(2)3-4-6;1-2/h12,24H,1-11,13-15H2,(H,19,26)(H,27,28)(H,29,30);6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;2H,1H3
• InChIKey: VQBMBEBFJQRAQR-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 194.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane (CID 166167811) is 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane is CC(C)CCO.CCCC(C)C.CO.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCO)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane?

The InChIKey is VQBMBEBFJQRAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7.C6H14.C5H12O.CH4O/c24-11-1-19-16(26)13-21-4-2-20(10-12-25)3-5-22(14-17(27)28)8-9-23(7-6-21)15-18(29)30;1-4-5-6(2)3;1-5(2)3-4-6;1-2/h12,24H,1-11,13-15H2,(H,19,26)(H,27,28)(H,29,30);6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;2H,1H3.

What are the key properties of 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane?

2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane has a molecular weight of 637.86 g/mol, XLogP of -0.24, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane is sourced from PubChem (CID 166167811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).