2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C49H97N5O7 — CID 10887610

About 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 10887610) has the molecular formula C49H97N5O7 and a molecular weight of 868.34 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 10887610
• Molecular Formula: C49H97N5O7
• Molecular Weight: 868.34 g/mol
• Exact Mass: 867.74
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C49H97N5O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-50(32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-46(55)42-51-33-35-52(43-47(56)57)37-39-54(45-49(60)61)40-38-53(36-34-51)44-48(58)59/h46,55H,3-45H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)
• InChIKey: OKQYMJZZVVCMLP-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 148.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.34
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 10887610) is 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is OKQYMJZZVVCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97N5O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-50(32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-46(55)42-51-33-35-52(43-47(56)57)37-39-54(45-49(60)61)40-38-53(36-34-51)44-48(58)59/h46,55H,3-45H2,1-2H3,(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 868.34 g/mol, XLogP of 9.09, 40 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 10887610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).