tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane

C104H216N8O8 — CID 162146268

IUPACtris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCN(C)C(=O)C1CCC(C)CC1.CCN(C)C(=O)C1CCC(C)CC1.CCN(C)C(=O)C1CCC(C)CC1.CCNC(=O)C1CCC(C)CC1.CCNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1
InChIInChI=1S/3C11H21NO.2C10H19NO.3C9H17NO.8C3H8/c3*1-4-12(3)11(13)10-7-5-9(2)6-8-10;2*1-3-11-10(12)9-6-4-8(2)5-7-9;3*1-7-3-5-8(6-4-7)9(11)10-2;8*1-3-2/h3*9-10H,4-8H2,1-3H3;2*8-9H,3-7H2,1-2H3,(H,11,12);3*7-8H,3-6H2,1-2H3,(H,10,11);8*3H2,1-2H3
InChIKeyZKPCATTXGUAYOZ-UHFFFAOYSA-N
MW1706.92 g/mol
LogP26.78
Rot. Bonds13

About tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane

tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane (PubChem CID 162146268) has the molecular formula C104H216N8O8 and a molecular weight of 1706.92 g/mol. Its IUPAC name is tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane.

Molecular Properties

Compound Nametris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane
PubChem CID162146268
Molecular FormulaC104H216N8O8
Molecular Weight1706.92 g/mol
Exact Mass1705.67
IUPAC Nametris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCN(C)C(=O)C1CCC(C)CC1.CCN(C)C(=O)C1CCC(C)CC1.CCN(C)C(=O)C1CCC(C)CC1.CCNC(=O)C1CCC(C)CC1.CCNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1
InChIInChI=1S/3C11H21NO.2C10H19NO.3C9H17NO.8C3H8/c3*1-4-12(3)11(13)10-7-5-9(2)6-8-10;2*1-3-11-10(12)9-6-4-8(2)5-7-9;3*1-7-3-5-8(6-4-7)9(11)10-2;8*1-3-2/h3*9-10H,4-8H2,1-3H3;2*8-9H,3-7H2,1-2H3,(H,11,12);3*7-8H,3-6H2,1-2H3,(H,10,11);8*3H2,1-2H3
InChIKeyZKPCATTXGUAYOZ-UHFFFAOYSA-N
XLogP26.78
TPSA206.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001706.92
LogP ≤ 526.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane?
The IUPAC name of tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane (CID 162146268) is tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane.
What is the SMILES notation for tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane?
The canonical SMILES for tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane is CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCN(C)C(=O)C1CCC(C)CC1.CCN(C)C(=O)C1CCC(C)CC1.CCN(C)C(=O)C1CCC(C)CC1.CCNC(=O)C1CCC(C)CC1.CCNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1.CNC(=O)C1CCC(C)CC1.
What is the InChIKey of tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane?
The InChIKey is ZKPCATTXGUAYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H21NO.2C10H19NO.3C9H17NO.8C3H8/c3*1-4-12(3)11(13)10-7-5-9(2)6-8-10;2*1-3-11-10(12)9-6-4-8(2)5-7-9;3*1-7-3-5-8(6-4-7)9(11)10-2;8*1-3-2/h3*9-10H,4-8H2,1-3H3;2*8-9H,3-7H2,1-2H3,(H,11,12);3*7-8H,3-6H2,1-2H3,(H,10,11);8*3H2,1-2H3.
What are the key properties of tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane?
tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane has a molecular weight of 1706.92 g/mol, XLogP of 26.78, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,4-dimethylcyclohexane-1-carboxamide);tris(N-ethyl-N,4-dimethylcyclohexane-1-carboxamide);bis(N-ethyl-4-methylcyclohexane-1-carboxamide);propane is sourced from PubChem (CID 162146268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).