benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium

C19H22Cl6N4O+2 — CID 7037245

IUPACbenzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium
SMILESO=C(N[C@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl)N[C@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl6N4O/c20-18(21,22)15(26-11-13-7-3-1-4-8-13)28-17(30)29-16(19(23,24)25)27-12-14-9-5-2-6-10-14/h1-10,15-16,26-27H,11-12H2,(H2,28,29,30)/p+2/t15-,16-/m0/s1
InChIKeyNMPFCLPMXJQBHV-HOTGVXAUSA-P
MW535.13 g/mol
LogP3.21
Rot. Bonds8

About benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium

benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium (PubChem CID 7037245) has the molecular formula C19H22Cl6N4O+2 and a molecular weight of 535.13 g/mol. Its IUPAC name is benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium.

Molecular Properties

Compound Namebenzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium
PubChem CID7037245
Molecular FormulaC19H22Cl6N4O+2
Molecular Weight535.13 g/mol
Exact Mass531.99
IUPAC Namebenzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium
SMILESO=C(N[C@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl)N[C@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl6N4O/c20-18(21,22)15(26-11-13-7-3-1-4-8-13)28-17(30)29-16(19(23,24)25)27-12-14-9-5-2-6-10-14/h1-10,15-16,26-27H,11-12H2,(H2,28,29,30)/p+2/t15-,16-/m0/s1
InChIKeyNMPFCLPMXJQBHV-HOTGVXAUSA-P
XLogP3.21
TPSA74.35 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.13
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium?
The IUPAC name of benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium (CID 7037245) is benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium.
What is the SMILES notation for benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium?
The canonical SMILES for benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium is O=C(N[C@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl)N[C@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium?
The InChIKey is NMPFCLPMXJQBHV-HOTGVXAUSA-P. The full InChI is InChI=1S/C19H20Cl6N4O/c20-18(21,22)15(26-11-13-7-3-1-4-8-13)28-17(30)29-16(19(23,24)25)27-12-14-9-5-2-6-10-14/h1-10,15-16,26-27H,11-12H2,(H2,28,29,30)/p+2/t15-,16-/m0/s1.
What are the key properties of benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium?
benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium has a molecular weight of 535.13 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium is sourced from PubChem (CID 7037245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).