CID 173164539

C12H24NO3Sn — CID 173164539

IUPAC—
SMILESCCCCO[Sn](CCCN=C=O)OCCCC
InChIInChI=1S/C4H6NO.2C4H9O.Sn/c1-2-3-5-4-6;2*1-2-3-4-5;/h1-3H2;2*2-4H2,1H3;/q;2*-1;+2
InChIKeyZSFDAIVXDMXOKT-UHFFFAOYSA-N
MW349.04 g/mol
LogP2.83
Rot. Bonds12

About CID 173164539

CID 173164539 (PubChem CID 173164539) has the molecular formula C12H24NO3Sn and a molecular weight of 349.04 g/mol.

Molecular Properties

Compound NameCID 173164539
PubChem CID173164539
Molecular FormulaC12H24NO3Sn
Molecular Weight349.04 g/mol
Exact Mass350.08
IUPAC Name—
SMILESCCCCO[Sn](CCCN=C=O)OCCCC
InChIInChI=1S/C4H6NO.2C4H9O.Sn/c1-2-3-5-4-6;2*1-2-3-4-5;/h1-3H2;2*2-4H2,1H3;/q;2*-1;+2
InChIKeyZSFDAIVXDMXOKT-UHFFFAOYSA-N
XLogP2.83
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.04
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanatodotriacontane
CID 87857577
1-butoxy-4-(2-isocyanatoethyl)benzene
CID 87185028
1-isocyanato-7-propoxyheptane
CID 155127883
butyl-(3-isocyanatopropyl)-dimethoxysilane
CID 140798796
butyl-[3-isocyanatopropyl(dimethyl)silyl]oxy-dimethylsilane
CID 90222550
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
chloroethene;1-(2-isocyanatoethoxy)pentane
CID 174693218
2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate
CID 89019447

Frequently Asked Questions

What is the IUPAC name of CID 173164539?
The IUPAC name of CID 173164539 (CID 173164539) is not available.
What is the SMILES notation for CID 173164539?
The canonical SMILES for CID 173164539 is CCCCO[Sn](CCCN=C=O)OCCCC.
What is the InChIKey of CID 173164539?
The InChIKey is ZSFDAIVXDMXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NO.2C4H9O.Sn/c1-2-3-5-4-6;2*1-2-3-4-5;/h1-3H2;2*2-4H2,1H3;/q;2*-1;+2.
What are the key properties of CID 173164539?
CID 173164539 has a molecular weight of 349.04 g/mol, XLogP of 2.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173164539 is sourced from PubChem (CID 173164539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).