2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)

C63H119GdN6O16P+3 — CID 42629681

About 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)

2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) (PubChem CID 42629681) has the molecular formula C63H119GdN6O16P+3 and a molecular weight of 1404.89 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)
• PubChem CID: 42629681
• Molecular Formula: C63H119GdN6O16P+3
• Molecular Weight: 1404.89 g/mol
• Exact Mass: 1404.76
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OC(=O)CCCCCCCCCCCCCCCCC.[Gd+3]
• InChI: InChI=1S/C63H119N6O16P.Gd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-62(78)82-54-56(85-63(79)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)55-84-86(80,81)83-49-40-65-57(70)36-32-31-35-39-64-58(71)50-66-41-43-67(51-59(72)73)45-47-69(53-61(76)77)48-46-68(44-42-66)52-60(74)75;/h56H,3-55H2,1-2H3,(H,64,71)(H,65,70)(H,72,73)(H,74,75)(H,76,77)(H,80,81);/q;+3/t56-;/m1./s1
• InChIKey: BEIXYLHIFFJBCX-DRZXTAICSA-N
• XLogP: 10.37
• TPSA: 291.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 56
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1404.89
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) (CID 42629681) is 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+).

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OC(=O)CCCCCCCCCCCCCCCCC.[Gd+3].

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)?

The InChIKey is BEIXYLHIFFJBCX-DRZXTAICSA-N. The full InChI is InChI=1S/C63H119N6O16P.Gd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-62(78)82-54-56(85-63(79)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)55-84-86(80,81)83-49-40-65-57(70)36-32-31-35-39-64-58(71)50-66-41-43-67(51-59(72)73)45-47-69(53-61(76)77)48-46-68(44-42-66)52-60(74)75;/h56H,3-55H2,1-2H3,(H,64,71)(H,65,70)(H,72,73)(H,74,75)(H,76,77)(H,80,81);/q;+3/t56-;/m1./s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)?

2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) has a molecular weight of 1404.89 g/mol, XLogP of 10.37, 56 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+) is sourced from PubChem (CID 42629681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).