4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid

C31H48N3O6+ — CID 168936694

IUPAC4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
SMILESC=C/C(C(=O)CC)=C(\C=C/C)C(=O)O.CC.C[N+]1(C2CCC(CCC(=O)C3CCCCC3)O2)C=CC(N)=NC1=O
InChIInChI=1S/C18H27N3O3.C11H14O3.C2H6/c1-21(12-11-16(19)20-18(21)23)17-10-8-14(24-17)7-9-15(22)13-5-3-2-4-6-13;1-4-7-9(11(13)14)8(5-2)10(12)6-3;1-2/h11-14,17H,2-10H2,1H3,(H-,19,20,23);4-5,7H,2,6H2,1,3H3,(H,13,14);1-2H3/p+1/b;7-4-,9-8-;
InChIKeyGLNIYTVEMPWFJF-NJUWAPBPSA-O
MW558.74 g/mol
LogP6.01
Rot. Bonds10

About 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid

4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid (PubChem CID 168936694) has the molecular formula C31H48N3O6+ and a molecular weight of 558.74 g/mol. Its IUPAC name is 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid.

Molecular Properties

Compound Name4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
PubChem CID168936694
Molecular FormulaC31H48N3O6+
Molecular Weight558.74 g/mol
Exact Mass558.35
IUPAC Name4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
SMILESC=C/C(C(=O)CC)=C(\C=C/C)C(=O)O.CC.C[N+]1(C2CCC(CCC(=O)C3CCCCC3)O2)C=CC(N)=NC1=O
InChIInChI=1S/C18H27N3O3.C11H14O3.C2H6/c1-21(12-11-16(19)20-18(21)23)17-10-8-14(24-17)7-9-15(22)13-5-3-2-4-6-13;1-4-7-9(11(13)14)8(5-2)10(12)6-3;1-2/h11-14,17H,2-10H2,1H3,(H-,19,20,23);4-5,7H,2,6H2,1,3H3,(H,13,14);1-2H3/p+1/b;7-4-,9-8-;
InChIKeyGLNIYTVEMPWFJF-NJUWAPBPSA-O
XLogP6.01
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
The IUPAC name of 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid (CID 168936694) is 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid.
What is the SMILES notation for 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
The canonical SMILES for 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid is C=C/C(C(=O)CC)=C(\C=C/C)C(=O)O.CC.C[N+]1(C2CCC(CCC(=O)C3CCCCC3)O2)C=CC(N)=NC1=O.
What is the InChIKey of 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
The InChIKey is GLNIYTVEMPWFJF-NJUWAPBPSA-O. The full InChI is InChI=1S/C18H27N3O3.C11H14O3.C2H6/c1-21(12-11-16(19)20-18(21)23)17-10-8-14(24-17)7-9-15(22)13-5-3-2-4-6-13;1-4-7-9(11(13)14)8(5-2)10(12)6-3;1-2/h11-14,17H,2-10H2,1H3,(H-,19,20,23);4-5,7H,2,6H2,1,3H3,(H,13,14);1-2H3/p+1/b;7-4-,9-8-;.
What are the key properties of 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid has a molecular weight of 558.74 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid is sourced from PubChem (CID 168936694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).