diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)

C30H46F6N6O5 — CID 10818353

IUPACdiaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(C)=CCC/C(C)=C\CC[C@H](C)/C=C/C(=O)NCCc1c[n+](CCC[NH+]=C(N)N)cn1C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H44N6O.2C2HF3O2/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28;2*3-2(4,5)1(6)7/h9,11,13-14,19-20,23H,6-8,10,12,15-18H2,1-5H3,(H4-,27,28,29,30,33);2*(H,6,7)/b14-13+,22-11-;;/t23-;;/m0../s1
InChIKeyPYUFZFCJMOAXBG-FQCNYFEWSA-N
MW684.72 g/mol
LogP-0.02
Rot. Bonds15

About diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 10818353) has the molecular formula C30H46F6N6O5 and a molecular weight of 684.72 g/mol. Its IUPAC name is diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namediaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID10818353
Molecular FormulaC30H46F6N6O5
Molecular Weight684.72 g/mol
Exact Mass684.34
IUPAC Namediaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(C)=CCC/C(C)=C\CC[C@H](C)/C=C/C(=O)NCCc1c[n+](CCC[NH+]=C(N)N)cn1C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H44N6O.2C2HF3O2/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28;2*3-2(4,5)1(6)7/h9,11,13-14,19-20,23H,6-8,10,12,15-18H2,1-5H3,(H4-,27,28,29,30,33);2*(H,6,7)/b14-13+,22-11-;;/t23-;;/m0../s1
InChIKeyPYUFZFCJMOAXBG-FQCNYFEWSA-N
XLogP-0.02
TPSA184.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.72
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate) (CID 10818353) is diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate) is CC(C)=CCC/C(C)=C\CC[C@H](C)/C=C/C(=O)NCCc1c[n+](CCC[NH+]=C(N)N)cn1C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is PYUFZFCJMOAXBG-FQCNYFEWSA-N. The full InChI is InChI=1S/C26H44N6O.2C2HF3O2/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28;2*3-2(4,5)1(6)7/h9,11,13-14,19-20,23H,6-8,10,12,15-18H2,1-5H3,(H4-,27,28,29,30,33);2*(H,6,7)/b14-13+,22-11-;;/t23-;;/m0../s1.
What are the key properties of diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)?
diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 684.72 g/mol, XLogP of -0.02, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10818353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).