aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium

C13H30N3S+ — CID 123533786

IUPACaminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium
SMILESCCCC(NC(SCC)=[N+](C)CN)C(C)CC
InChIInChI=1S/C13H29N3S/c1-6-9-12(11(4)7-2)15-13(17-8-3)16(5)10-14/h11-12H,6-10,14H2,1-5H3/p+1
InChIKeyOHZZNSHNDKAWFU-UHFFFAOYSA-O
MW260.47 g/mol
LogP2.46
Rot. Bonds7

About aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium

aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium (PubChem CID 123533786) has the molecular formula C13H30N3S+ and a molecular weight of 260.47 g/mol. Its IUPAC name is aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium.

Molecular Properties

Compound Nameaminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium
PubChem CID123533786
Molecular FormulaC13H30N3S+
Molecular Weight260.47 g/mol
Exact Mass260.22
IUPAC Nameaminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium
SMILESCCCC(NC(SCC)=[N+](C)CN)C(C)CC
InChIInChI=1S/C13H29N3S/c1-6-9-12(11(4)7-2)15-13(17-8-3)16(5)10-14/h11-12H,6-10,14H2,1-5H3/p+1
InChIKeyOHZZNSHNDKAWFU-UHFFFAOYSA-O
XLogP2.46
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium?
The IUPAC name of aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium (CID 123533786) is aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium.
What is the SMILES notation for aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium?
The canonical SMILES for aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium is CCCC(NC(SCC)=[N+](C)CN)C(C)CC.
What is the InChIKey of aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium?
The InChIKey is OHZZNSHNDKAWFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H29N3S/c1-6-9-12(11(4)7-2)15-13(17-8-3)16(5)10-14/h11-12H,6-10,14H2,1-5H3/p+1.
What are the key properties of aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium?
aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium has a molecular weight of 260.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl-[ethylsulfanyl-(3-methylheptan-4-ylamino)methylidene]-methylazanium is sourced from PubChem (CID 123533786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).