5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one

C115H164N8O2S — CID 161166999

IUPAC5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one
SMILESCCC(C)C1CC2C=CC1C2.CCC(C)C1CC=CCC1.CCC(C)C1CCCCC1.CCC(C)N1CCCC1=O.CCC(C)N1CCc2ccccc21.CCC(C)N1c2ccccc2Oc2ccccc21.CCC(C)N1c2ccccc2Sc2ccccc21.CCC(C)c1ccncc1.CCC(C)n1c2ccccc2c2ccccc21.CCC(C)n1ccnc1
InChIInChI=1S/C16H17NO.C16H17NS.C16H17N.C12H17N.C11H18.C10H20.C10H18.C9H13N.C8H15NO.C7H12N2/c2*1-3-12(2)17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-10(2)13-9-8-11-6-4-5-7-12(11)13;1-3-8(2)11-7-9-4-5-10(11)6-9;2*1-3-9(2)10-7-5-4-6-8-10;1-3-8(2)9-4-6-10-7-5-9;1-3-7(2)9-6-4-5-8(9)10;1-3-7(2)9-5-4-8-6-9/h2*4-12H,3H2,1-2H3;4-12H,3H2,1-2H3;4-7,10H,3,8-9H2,1-2H3;4-5,8-11H,3,6-7H2,1-2H3;9-10H,3-8H2,1-2H3;4-5,9-10H,3,6-8H2,1-2H3;4-8H,3H2,1-2H3;7H,3-6H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyUQRDHBYUEYTECR-UHFFFAOYSA-N
MW1722.70 g/mol
LogP33.53
Rot. Bonds20

About 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one

5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one (PubChem CID 161166999) has the molecular formula C115H164N8O2S and a molecular weight of 1722.70 g/mol. Its IUPAC name is 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one
PubChem CID161166999
Molecular FormulaC115H164N8O2S
Molecular Weight1722.70 g/mol
Exact Mass1721.27
IUPAC Name5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one
SMILESCCC(C)C1CC2C=CC1C2.CCC(C)C1CC=CCC1.CCC(C)C1CCCCC1.CCC(C)N1CCCC1=O.CCC(C)N1CCc2ccccc21.CCC(C)N1c2ccccc2Oc2ccccc21.CCC(C)N1c2ccccc2Sc2ccccc21.CCC(C)c1ccncc1.CCC(C)n1c2ccccc2c2ccccc21.CCC(C)n1ccnc1
InChIInChI=1S/C16H17NO.C16H17NS.C16H17N.C12H17N.C11H18.C10H20.C10H18.C9H13N.C8H15NO.C7H12N2/c2*1-3-12(2)17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-10(2)13-9-8-11-6-4-5-7-12(11)13;1-3-8(2)11-7-9-4-5-10(11)6-9;2*1-3-9(2)10-7-5-4-6-8-10;1-3-8(2)9-4-6-10-7-5-9;1-3-7(2)9-6-4-5-8(9)10;1-3-7(2)9-5-4-8-6-9/h2*4-12H,3H2,1-2H3;4-12H,3H2,1-2H3;4-7,10H,3,8-9H2,1-2H3;4-5,8-11H,3,6-7H2,1-2H3;9-10H,3-8H2,1-2H3;4-5,9-10H,3,6-8H2,1-2H3;4-8H,3H2,1-2H3;7H,3-6H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyUQRDHBYUEYTECR-UHFFFAOYSA-N
XLogP33.53
TPSA74.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001722.70
LogP ≤ 533.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one (CID 161166999) is 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one is CCC(C)C1CC2C=CC1C2.CCC(C)C1CC=CCC1.CCC(C)C1CCCCC1.CCC(C)N1CCCC1=O.CCC(C)N1CCc2ccccc21.CCC(C)N1c2ccccc2Oc2ccccc21.CCC(C)N1c2ccccc2Sc2ccccc21.CCC(C)c1ccncc1.CCC(C)n1c2ccccc2c2ccccc21.CCC(C)n1ccnc1.
What is the InChIKey of 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one?
The InChIKey is UQRDHBYUEYTECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C16H17NS.C16H17N.C12H17N.C11H18.C10H20.C10H18.C9H13N.C8H15NO.C7H12N2/c2*1-3-12(2)17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-10(2)13-9-8-11-6-4-5-7-12(11)13;1-3-8(2)11-7-9-4-5-10(11)6-9;2*1-3-9(2)10-7-5-4-6-8-10;1-3-8(2)9-4-6-10-7-5-9;1-3-7(2)9-6-4-5-8(9)10;1-3-7(2)9-5-4-8-6-9/h2*4-12H,3H2,1-2H3;4-12H,3H2,1-2H3;4-7,10H,3,8-9H2,1-2H3;4-5,8-11H,3,6-7H2,1-2H3;9-10H,3-8H2,1-2H3;4-5,9-10H,3,6-8H2,1-2H3;4-8H,3H2,1-2H3;7H,3-6H2,1-2H3;4-7H,3H2,1-2H3.
What are the key properties of 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one?
5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one has a molecular weight of 1722.70 g/mol, XLogP of 33.53, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylbicyclo[2.2.1]hept-2-ene;9-butan-2-ylcarbazole;butan-2-ylcyclohexane;4-butan-2-ylcyclohexene;1-butan-2-yl-2,3-dihydroindole;1-butan-2-ylimidazole;10-butan-2-ylphenothiazine;10-butan-2-ylphenoxazine;4-butan-2-ylpyridine;1-butan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 161166999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).