2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde

C25H41N5O9 — CID 54413974

About 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde

2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde (PubChem CID 54413974) has the molecular formula C25H41N5O9 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde
• PubChem CID: 54413974
• Molecular Formula: C25H41N5O9
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.29
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde
• SMILES: C=O.CNc1ccc(COCC(C(=O)O)N2CCN(CC(=O)O)CCN(CO)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C24H39N5O8.CH2O/c1-25-20-4-2-19(3-5-20)16-37-17-21(24(35)36)29-12-10-26(14-22(31)32)6-8-28(18-30)9-7-27(11-13-29)15-23(33)34;1-2/h2-5,21,25,30H,6-18H2,1H3,(H,31,32)(H,33,34)(H,35,36);1H2
• InChIKey: VWBNDGKWWHBXQS-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 183.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde (CID 54413974) is 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde is C=O.CNc1ccc(COCC(C(=O)O)N2CCN(CC(=O)O)CCN(CO)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde?

The InChIKey is VWBNDGKWWHBXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O8.CH2O/c1-25-20-4-2-19(3-5-20)16-37-17-21(24(35)36)29-12-10-26(14-22(31)32)6-8-28(18-30)9-7-27(11-13-29)15-23(33)34;1-2/h2-5,21,25,30H,6-18H2,1H3,(H,31,32)(H,33,34)(H,35,36);1H2.

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde?

2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde has a molecular weight of 555.63 g/mol, XLogP of -1.15, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[[4-(methylamino)phenyl]methoxy]propanoic acid;formaldehyde is sourced from PubChem (CID 54413974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).