tetrakis(cycloheptane);isocyanic acid

C31H59N3O3 — CID 175153794

IUPACtetrakis(cycloheptane);isocyanic acid
SMILESC1CCCCCC1.C1CCCCCC1.C1CCCCCC1.C1CCCCCC1.N=C=O.N=C=O.N=C=O
InChIInChI=1S/4C7H14.3CHNO/c4*1-2-4-6-7-5-3-1;3*2-1-3/h4*1-7H2;3*2H
InChIKeyFYDDDNKMBPTZFZ-UHFFFAOYSA-N
MW521.83 g/mol
LogP10.63
Rot. Bonds

About tetrakis(cycloheptane);isocyanic acid

tetrakis(cycloheptane);isocyanic acid (PubChem CID 175153794) has the molecular formula C31H59N3O3 and a molecular weight of 521.83 g/mol. Its IUPAC name is tetrakis(cycloheptane);isocyanic acid.

Molecular Properties

Compound Nametetrakis(cycloheptane);isocyanic acid
PubChem CID175153794
Molecular FormulaC31H59N3O3
Molecular Weight521.83 g/mol
Exact Mass521.46
IUPAC Nametetrakis(cycloheptane);isocyanic acid
SMILESC1CCCCCC1.C1CCCCCC1.C1CCCCCC1.C1CCCCCC1.N=C=O.N=C=O.N=C=O
InChIInChI=1S/4C7H14.3CHNO/c4*1-2-4-6-7-5-3-1;3*2-1-3/h4*1-7H2;3*2H
InChIKeyFYDDDNKMBPTZFZ-UHFFFAOYSA-N
XLogP10.63
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 510.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;isocyanic acid
CID 88635967
cyclohexane;isocyanic acid;methane
CID 172752556
cyclohexane;isocyanic acid;propane
CID 173088956
cyclodecylidenecyclodecane;isocyanic acid
CID 175172573
isocyanic acid;sulfane
CID 161242825
CID 87228309
CID 87228309
isocyanic acid;hydrate
CID 19755102
isocyanic acid;hydrofluoride
CID 175035145
isocyanic acid;hydroiodide
CID 88505610
isocyanic acid;trihydrochloride
CID 172863898
cyclohexane;methanediimine
CID 161069555
cyclobutane;methanediimine
CID 175046874

Frequently Asked Questions

What is the IUPAC name of tetrakis(cycloheptane);isocyanic acid?
The IUPAC name of tetrakis(cycloheptane);isocyanic acid (CID 175153794) is tetrakis(cycloheptane);isocyanic acid.
What is the SMILES notation for tetrakis(cycloheptane);isocyanic acid?
The canonical SMILES for tetrakis(cycloheptane);isocyanic acid is C1CCCCCC1.C1CCCCCC1.C1CCCCCC1.C1CCCCCC1.N=C=O.N=C=O.N=C=O.
What is the InChIKey of tetrakis(cycloheptane);isocyanic acid?
The InChIKey is FYDDDNKMBPTZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H14.3CHNO/c4*1-2-4-6-7-5-3-1;3*2-1-3/h4*1-7H2;3*2H.
What are the key properties of tetrakis(cycloheptane);isocyanic acid?
tetrakis(cycloheptane);isocyanic acid has a molecular weight of 521.83 g/mol, XLogP of 10.63, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cycloheptane);isocyanic acid is sourced from PubChem (CID 175153794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).