2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium

C18H29N2O2+ — CID 163669649

IUPAC2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
SMILESCC1(C)CC(=O)C=C(NCC/[NH+]=C2\C=C(O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h7-8,19,22H,5-6,9-12H2,1-4H3/p+1/b20-14+
InChIKeyQMVYQKLEPXYMGJ-XSFVSMFZSA-O
MW305.44 g/mol
LogP1.63
Rot. Bonds4

About 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium

2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium (PubChem CID 163669649) has the molecular formula C18H29N2O2+ and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium.

Molecular Properties

Compound Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
PubChem CID163669649
Molecular FormulaC18H29N2O2+
Molecular Weight305.44 g/mol
Exact Mass305.22
IUPAC Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
SMILESCC1(C)CC(=O)C=C(NCC/[NH+]=C2\C=C(O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h7-8,19,22H,5-6,9-12H2,1-4H3/p+1/b20-14+
InChIKeyQMVYQKLEPXYMGJ-XSFVSMFZSA-O
XLogP1.63
TPSA63.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
The IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium (CID 163669649) is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium.
What is the SMILES notation for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
The canonical SMILES for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium is CC1(C)CC(=O)C=C(NCC/[NH+]=C2\C=C(O)CC(C)(C)C2)C1.
What is the InChIKey of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
The InChIKey is QMVYQKLEPXYMGJ-XSFVSMFZSA-O. The full InChI is InChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h7-8,19,22H,5-6,9-12H2,1-4H3/p+1/b20-14+.
What are the key properties of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium has a molecular weight of 305.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium is sourced from PubChem (CID 163669649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).