N,N-dimethylcarbamodithioate;trioctylstannanylium

C27H57NS2Sn — CID 20561757

IUPACN,N-dimethylcarbamodithioate;trioctylstannanylium
SMILESCCCCCCCC[Sn+](CCCCCCCC)CCCCCCCC.CN(C)C(=S)[S-]
InChIInChI=1S/3C8H17.C3H7NS2.Sn/c3*1-3-5-7-8-6-4-2;1-4(2)3(5)6;/h3*1,3-8H2,2H3;1-2H3,(H,5,6);/q;;;;+1/p-1
InChIKeyUUDPAVCZSNUWEJ-UHFFFAOYSA-M
MW578.61 g/mol
LogP9.94
Rot. Bonds21

About N,N-dimethylcarbamodithioate;trioctylstannanylium

N,N-dimethylcarbamodithioate;trioctylstannanylium (PubChem CID 20561757) has the molecular formula C27H57NS2Sn and a molecular weight of 578.61 g/mol. Its IUPAC name is N,N-dimethylcarbamodithioate;trioctylstannanylium.

Molecular Properties

Compound NameN,N-dimethylcarbamodithioate;trioctylstannanylium
PubChem CID20561757
Molecular FormulaC27H57NS2Sn
Molecular Weight578.61 g/mol
Exact Mass579.30
IUPAC NameN,N-dimethylcarbamodithioate;trioctylstannanylium
SMILESCCCCCCCC[Sn+](CCCCCCCC)CCCCCCCC.CN(C)C(=S)[S-]
InChIInChI=1S/3C8H17.C3H7NS2.Sn/c3*1-3-5-7-8-6-4-2;1-4(2)3(5)6;/h3*1,3-8H2,2H3;1-2H3,(H,5,6);/q;;;;+1/p-1
InChIKeyUUDPAVCZSNUWEJ-UHFFFAOYSA-M
XLogP9.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze N,N-dimethylcarbamodithioate;trioctylstannanylium 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

tri(tetradecyl)stannanylium chloride
CID 88819643
dibutyl(docosyl)stannanylium
CID 175600993
dibutyl(octyl)stannanylium
CID 87200791
dibutyl(octyl)stannanylium chloride
CID 88642054
methanolate;trioctylstannanylium
CID 23295104
CID 22164562
CID 22164562
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
sodium N,N-dihexylcarbamodithioate
CID 23671974
tetrakis(N,N-dimethylcarbamodithioate);zirconium(4+)
CID 174384958
potassium N,N-dimethylcarbamodithioate
CID 23662387

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcarbamodithioate;trioctylstannanylium?
The IUPAC name of N,N-dimethylcarbamodithioate;trioctylstannanylium (CID 20561757) is N,N-dimethylcarbamodithioate;trioctylstannanylium.
What is the SMILES notation for N,N-dimethylcarbamodithioate;trioctylstannanylium?
The canonical SMILES for N,N-dimethylcarbamodithioate;trioctylstannanylium is CCCCCCCC[Sn+](CCCCCCCC)CCCCCCCC.CN(C)C(=S)[S-].
What is the InChIKey of N,N-dimethylcarbamodithioate;trioctylstannanylium?
The InChIKey is UUDPAVCZSNUWEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/3C8H17.C3H7NS2.Sn/c3*1-3-5-7-8-6-4-2;1-4(2)3(5)6;/h3*1,3-8H2,2H3;1-2H3,(H,5,6);/q;;;;+1/p-1.
What are the key properties of N,N-dimethylcarbamodithioate;trioctylstannanylium?
N,N-dimethylcarbamodithioate;trioctylstannanylium has a molecular weight of 578.61 g/mol, XLogP of 9.94, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcarbamodithioate;trioctylstannanylium is sourced from PubChem (CID 20561757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).