2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium

C13H26N3O2S+ — CID 18799153

IUPAC2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium
SMILESCC1=CC(N)(CC[N+](C)(C(C)C)S(=O)O)CC=C1N
InChIInChI=1S/C13H25N3O2S/c1-10(2)16(4,19(17)18)8-7-13(15)6-5-12(14)11(3)9-13/h5,9-10H,6-8,14-15H2,1-4H3/p+1
InChIKeySKPJFJLDTLLFMM-UHFFFAOYSA-O
MW288.44 g/mol
LogP1.26
Rot. Bonds5

About 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium

2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium (PubChem CID 18799153) has the molecular formula C13H26N3O2S+ and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium.

Molecular Properties

Compound Name2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium
PubChem CID18799153
Molecular FormulaC13H26N3O2S+
Molecular Weight288.44 g/mol
Exact Mass288.17
IUPAC Name2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium
SMILESCC1=CC(N)(CC[N+](C)(C(C)C)S(=O)O)CC=C1N
InChIInChI=1S/C13H25N3O2S/c1-10(2)16(4,19(17)18)8-7-13(15)6-5-12(14)11(3)9-13/h5,9-10H,6-8,14-15H2,1-4H3/p+1
InChIKeySKPJFJLDTLLFMM-UHFFFAOYSA-O
XLogP1.26
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium with MolForge

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

Launch Full Analysis

Related Compounds

2,5-Diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene
CID 18799152
2,5-Diamino-5-[2-(ethyl-methyl-sulfinatoazaniumyl)ethyl]-3-methylcyclohexa-1,3-diene
CID 21864045
(2E,3Z)-1-ethyl-3-ethylidene-2-[2-(sulfinoamino)ethylidene]piperidine
CID 154934323
2-(1,4-Diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-ethyl-methyl-sulfinoazanium
CID 21864046

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium?
The IUPAC name of 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium (CID 18799153) is 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium.
What is the SMILES notation for 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium?
The canonical SMILES for 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium is CC1=CC(N)(CC[N+](C)(C(C)C)S(=O)O)CC=C1N.
What is the InChIKey of 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium?
The InChIKey is SKPJFJLDTLLFMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25N3O2S/c1-10(2)16(4,19(17)18)8-7-13(15)6-5-12(14)11(3)9-13/h5,9-10H,6-8,14-15H2,1-4H3/p+1.
What are the key properties of 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium?
2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium has a molecular weight of 288.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium is sourced from PubChem (CID 18799153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).