carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium

C18H28F3N4O8V- — CID 176953384

About carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium

carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium (PubChem CID 176953384) has the molecular formula C18H28F3N4O8V- and a molecular weight of 536.38 g/mol. Its IUPAC name is carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium.

Molecular Properties

• Compound Name: carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium
• PubChem CID: 176953384
• Molecular Formula: C18H28F3N4O8V-
• Molecular Weight: 536.38 g/mol
• Exact Mass: 536.13
• IUPAC Name: carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium
• SMILES: Nc1ccnc(C(F)(F)F)n1.O=C(O)COCCOCC(=O)NCC1OCCC(O)C1O.[CH3-].[V]
• InChI: InChI=1S/C12H21NO8.C5H4F3N3.CH3.V/c14-8-1-2-21-9(12(8)18)5-13-10(15)6-19-3-4-20-7-11(16)17;6-5(7,8)4-10-2-1-3(9)11-4;;/h8-9,12,14,18H,1-7H2,(H,13,15)(H,16,17);1-2H,(H2,9,10,11);1H3;/q;;-1
• InChIKey: NRBWHDLVIJNJKN-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 186.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium?

The IUPAC name of carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium (CID 176953384) is carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium.

What is the SMILES notation for carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium?

The canonical SMILES for carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium is Nc1ccnc(C(F)(F)F)n1.O=C(O)COCCOCC(=O)NCC1OCCC(O)C1O.[CH3-].[V].

What is the InChIKey of carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium?

The InChIKey is NRBWHDLVIJNJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO8.C5H4F3N3.CH3.V/c14-8-1-2-21-9(12(8)18)5-13-10(15)6-19-3-4-20-7-11(16)17;6-5(7,8)4-10-2-1-3(9)11-4;;/h8-9,12,14,18H,1-7H2,(H,13,15)(H,16,17);1-2H,(H2,9,10,11);1H3;/q;;-1;.

What are the key properties of carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium?

carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium has a molecular weight of 536.38 g/mol, XLogP of -0.74, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethoxy]ethoxy]acetic acid;2-(trifluoromethyl)pyrimidin-4-amine;vanadium is sourced from PubChem (CID 176953384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).