[amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium

C12H28N5OS+ — CID 23547663

IUPAC[amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium
SMILESCCCN(CCNC)CCNC(=O)CCSC(N)=[NH2+]
InChIInChI=1S/C12H27N5OS/c1-3-7-17(8-5-15-2)9-6-16-11(18)4-10-19-12(13)14/h15H,3-10H2,1-2H3,(H3,13,14)(H,16,18)/p+1
InChIKeyVTJQIYLPKIHVGE-UHFFFAOYSA-O
MW290.46 g/mol
LogP-1.77
Rot. Bonds11

About [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium

[amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium (PubChem CID 23547663) has the molecular formula C12H28N5OS+ and a molecular weight of 290.46 g/mol. Its IUPAC name is [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium
PubChem CID23547663
Molecular FormulaC12H28N5OS+
Molecular Weight290.46 g/mol
Exact Mass290.20
IUPAC Name[amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium
SMILESCCCN(CCNC)CCNC(=O)CCSC(N)=[NH2+]
InChIInChI=1S/C12H27N5OS/c1-3-7-17(8-5-15-2)9-6-16-11(18)4-10-19-12(13)14/h15H,3-10H2,1-2H3,(H3,13,14)(H,16,18)/p+1
InChIKeyVTJQIYLPKIHVGE-UHFFFAOYSA-O
XLogP-1.77
TPSA95.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium?
The IUPAC name of [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium (CID 23547663) is [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium?
The canonical SMILES for [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium is CCCN(CCNC)CCNC(=O)CCSC(N)=[NH2+].
What is the InChIKey of [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium?
The InChIKey is VTJQIYLPKIHVGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H27N5OS/c1-3-7-17(8-5-15-2)9-6-16-11(18)4-10-19-12(13)14/h15H,3-10H2,1-2H3,(H3,13,14)(H,16,18)/p+1.
What are the key properties of [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium?
[amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium has a molecular weight of 290.46 g/mol, XLogP of -1.77, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 23547663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).