ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate

C23H43NO2 — CID 144560050

IUPACethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate
SMILESC=C(CC1=CCC=C(CC)C=C1NC)C1(C)CC1.CC.CC(C)(C)O.O
InChIInChI=1S/C17H25N.C4H10O.C2H6.H2O/c1-5-14-7-6-8-15(16(12-14)18-4)11-13(2)17(3)9-10-17;1-4(2,3)5;1-2;/h7-8,12,18H,2,5-6,9-11H2,1,3-4H3;5H,1-3H3;1-2H3;1H2
InChIKeyJOAOLXHFQXOZPB-UHFFFAOYSA-N
MW365.60 g/mol
LogP5.48
Rot. Bonds5

About ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate

ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate (PubChem CID 144560050) has the molecular formula C23H43NO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate.

Molecular Properties

Compound Nameethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate
PubChem CID144560050
Molecular FormulaC23H43NO2
Molecular Weight365.60 g/mol
Exact Mass365.33
IUPAC Nameethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate
SMILESC=C(CC1=CCC=C(CC)C=C1NC)C1(C)CC1.CC.CC(C)(C)O.O
InChIInChI=1S/C17H25N.C4H10O.C2H6.H2O/c1-5-14-7-6-8-15(16(12-14)18-4)11-13(2)17(3)9-10-17;1-4(2,3)5;1-2;/h7-8,12,18H,2,5-6,9-11H2,1,3-4H3;5H,1-3H3;1-2H3;1H2
InChIKeyJOAOLXHFQXOZPB-UHFFFAOYSA-N
XLogP5.48
TPSA63.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate?
The IUPAC name of ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate (CID 144560050) is ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate.
What is the SMILES notation for ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate?
The canonical SMILES for ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate is C=C(CC1=CCC=C(CC)C=C1NC)C1(C)CC1.CC.CC(C)(C)O.O.
What is the InChIKey of ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate?
The InChIKey is JOAOLXHFQXOZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N.C4H10O.C2H6.H2O/c1-5-14-7-6-8-15(16(12-14)18-4)11-13(2)17(3)9-10-17;1-4(2,3)5;1-2;/h7-8,12,18H,2,5-6,9-11H2,1,3-4H3;5H,1-3H3;1-2H3;1H2.
What are the key properties of ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate?
ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate has a molecular weight of 365.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine;2-methylpropan-2-ol;hydrate is sourced from PubChem (CID 144560050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).