2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium

C47H99N6O+ — CID 44519011

IUPAC2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCNC(=O)C(C)(N)CCCCN=C(N)N
InChIInChI=1S/C47H98N6O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-53(4,44-41-51-45(54)47(3,50)39-35-36-40-52-46(48)49)43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-44,50H2,1-4H3,(H4-,48,49,51,52,54)/p+1
InChIKeyHRJLVVBAOKUWJI-UHFFFAOYSA-O
MW764.35 g/mol
LogP12.23
Rot. Bonds43

About 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium

2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium (PubChem CID 44519011) has the molecular formula C47H99N6O+ and a molecular weight of 764.35 g/mol. Its IUPAC name is 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium.

Molecular Properties

Compound Name2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium
PubChem CID44519011
Molecular FormulaC47H99N6O+
Molecular Weight764.35 g/mol
Exact Mass763.79
IUPAC Name2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCNC(=O)C(C)(N)CCCCN=C(N)N
InChIInChI=1S/C47H98N6O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-53(4,44-41-51-45(54)47(3,50)39-35-36-40-52-46(48)49)43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-44,50H2,1-4H3,(H4-,48,49,51,52,54)/p+1
InChIKeyHRJLVVBAOKUWJI-UHFFFAOYSA-O
XLogP12.23
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.35
LogP ≤ 512.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium?
The IUPAC name of 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium (CID 44519011) is 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium.
What is the SMILES notation for 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium?
The canonical SMILES for 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCNC(=O)C(C)(N)CCCCN=C(N)N.
What is the InChIKey of 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium?
The InChIKey is HRJLVVBAOKUWJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H98N6O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-53(4,44-41-51-45(54)47(3,50)39-35-36-40-52-46(48)49)43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-44,50H2,1-4H3,(H4-,48,49,51,52,54)/p+1.
What are the key properties of 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium?
2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium has a molecular weight of 764.35 g/mol, XLogP of 12.23, 43 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium is sourced from PubChem (CID 44519011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).