diaminomethylidene(11-sulfanylundecyl)azanium

C12H28N3S+ — CID 132850810

IUPACdiaminomethylidene(11-sulfanylundecyl)azanium
SMILESNC(N)=[NH+]CCCCCCCCCCCS
InChIInChI=1S/C12H27N3S/c13-12(14)15-10-8-6-4-2-1-3-5-7-9-11-16/h16H,1-11H2,(H4,13,14,15)/p+1
InChIKeyMUBCKSZPXYUSTR-UHFFFAOYSA-O
MW246.44 g/mol
LogP0.78
Rot. Bonds11

About diaminomethylidene(11-sulfanylundecyl)azanium

diaminomethylidene(11-sulfanylundecyl)azanium (PubChem CID 132850810) has the molecular formula C12H28N3S+ and a molecular weight of 246.44 g/mol. Its IUPAC name is diaminomethylidene(11-sulfanylundecyl)azanium.

Molecular Properties

Compound Namediaminomethylidene(11-sulfanylundecyl)azanium
PubChem CID132850810
Molecular FormulaC12H28N3S+
Molecular Weight246.44 g/mol
Exact Mass246.20
IUPAC Namediaminomethylidene(11-sulfanylundecyl)azanium
SMILESNC(N)=[NH+]CCCCCCCCCCCS
InChIInChI=1S/C12H27N3S/c13-12(14)15-10-8-6-4-2-1-3-5-7-9-11-16/h16H,1-11H2,(H4,13,14,15)/p+1
InChIKeyMUBCKSZPXYUSTR-UHFFFAOYSA-O
XLogP0.78
TPSA66.01 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene(11-sulfanylundecyl)azanium?
The IUPAC name of diaminomethylidene(11-sulfanylundecyl)azanium (CID 132850810) is diaminomethylidene(11-sulfanylundecyl)azanium.
What is the SMILES notation for diaminomethylidene(11-sulfanylundecyl)azanium?
The canonical SMILES for diaminomethylidene(11-sulfanylundecyl)azanium is NC(N)=[NH+]CCCCCCCCCCCS.
What is the InChIKey of diaminomethylidene(11-sulfanylundecyl)azanium?
The InChIKey is MUBCKSZPXYUSTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H27N3S/c13-12(14)15-10-8-6-4-2-1-3-5-7-9-11-16/h16H,1-11H2,(H4,13,14,15)/p+1.
What are the key properties of diaminomethylidene(11-sulfanylundecyl)azanium?
diaminomethylidene(11-sulfanylundecyl)azanium has a molecular weight of 246.44 g/mol, XLogP of 0.78, 11 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene(11-sulfanylundecyl)azanium is sourced from PubChem (CID 132850810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).