CID 159372601

C37H55BCl4N4NaO5 — CID 159372601

IUPAC—
SMILESC=CC[C@@](/C=N/C)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@@](CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CO.[B].[H-].[Na+]
InChIInChI=1S/C18H26Cl2N2O2.C18H24Cl2N2O2.CH4O.B.Na.H/c2*1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2;;;/h7-9,11,21H,1,10,12H2,2-6H3;7-9,11-12H,1,10H2,2-6H3;2H,1H3;;;/q;;;;+1;-1/b;21-12+;;;;/t2*18-;;;;/m11..../s1
InChIKeyBQZQRPOVQRODCN-CNZRIJOYSA-N
MW811.48 g/mol
LogP6.53
Rot. Bonds11

About CID 159372601

CID 159372601 (PubChem CID 159372601) has the molecular formula C37H55BCl4N4NaO5 and a molecular weight of 811.48 g/mol.

Molecular Properties

Compound NameCID 159372601
PubChem CID159372601
Molecular FormulaC37H55BCl4N4NaO5
Molecular Weight811.48 g/mol
Exact Mass809.29
IUPAC Name—
SMILESC=CC[C@@](/C=N/C)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@@](CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CO.[B].[H-].[Na+]
InChIInChI=1S/C18H26Cl2N2O2.C18H24Cl2N2O2.CH4O.B.Na.H/c2*1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2;;;/h7-9,11,21H,1,10,12H2,2-6H3;7-9,11-12H,1,10H2,2-6H3;2H,1H3;;;/q;;;;+1;-1/b;21-12+;;;;/t2*18-;;;;/m11..../s1
InChIKeyBQZQRPOVQRODCN-CNZRIJOYSA-N
XLogP6.53
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.48
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid
CID 158408034
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane
CID 159030261
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane
CID 159845853
tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-methyliminopent-4-en-2-yl]-N-methylcarbamate;oxalic acid
CID 157693060
tert-butyl N-[2-(3,4-dichlorophenyl)-1-methyliminopent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate;methanamine;methanol
CID 160111693
acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane
CID 160721247
tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride
CID 160785480
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane
CID 161295360
tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;2-methylpropanoyl chloride
CID 161551078

Frequently Asked Questions

What is the IUPAC name of CID 159372601?
The IUPAC name of CID 159372601 (CID 159372601) is not available.
What is the SMILES notation for CID 159372601?
The canonical SMILES for CID 159372601 is C=CC[C@@](/C=N/C)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@@](CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CO.[B].[H-].[Na+].
What is the InChIKey of CID 159372601?
The InChIKey is BQZQRPOVQRODCN-CNZRIJOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O2.C18H24Cl2N2O2.CH4O.B.Na.H/c2*1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2;;;/h7-9,11,21H,1,10,12H2,2-6H3;7-9,11-12H,1,10H2,2-6H3;2H,1H3;;;/q;;;;+1;-1/b;21-12+;;;;/t2*18-;;;;/m11..../s1.
What are the key properties of CID 159372601?
CID 159372601 has a molecular weight of 811.48 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159372601 is sourced from PubChem (CID 159372601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).