CID 160909097

C70H115BN8NaO8 — CID 160909097

IUPAC—
SMILESCC.CC.CC.CC.CC.CC(=O)OOC(C)=O.CN1CCC(=O)CC1.CN1CCC(N(Cc2ccccc2)C(=O)NCc2ccccc2)CC1.CN1CCC(NCc2ccccc2)CC1.NCc1ccccc1.NCc1ccccc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H27N3O.C13H20N2.2C7H9N.C6H11NO.C4H6O4.C2H3BO2.5C2H6.Na/c1-23-14-12-20(13-15-23)24(17-19-10-6-3-7-11-19)21(25)22-16-18-8-4-2-5-9-18;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;2*8-6-7-4-2-1-3-5-7;1-7-4-2-6(8)3-5-7;1-3(5)7-8-4(2)6;1-2(4)5-3;5*1-2;/h2-11,20H,12-17H2,1H3,(H,22,25);2-6,13-14H,7-11H2,1H3;2*1-5H,6,8H2;2-5H2,1H3;1-2H3;1H3;5*1-2H3;/q;;;;;;-1;;;;;;+1
InChIKeyRBRPABPGOZNNDO-UHFFFAOYSA-N
MW1230.54 g/mol
LogP9.73
Rot. Bonds10

About CID 160909097

CID 160909097 (PubChem CID 160909097) has the molecular formula C70H115BN8NaO8 and a molecular weight of 1230.54 g/mol.

Molecular Properties

Compound NameCID 160909097
PubChem CID160909097
Molecular FormulaC70H115BN8NaO8
Molecular Weight1230.54 g/mol
Exact Mass1229.88
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC(=O)OOC(C)=O.CN1CCC(=O)CC1.CN1CCC(N(Cc2ccccc2)C(=O)NCc2ccccc2)CC1.CN1CCC(NCc2ccccc2)CC1.NCc1ccccc1.NCc1ccccc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H27N3O.C13H20N2.2C7H9N.C6H11NO.C4H6O4.C2H3BO2.5C2H6.Na/c1-23-14-12-20(13-15-23)24(17-19-10-6-3-7-11-19)21(25)22-16-18-8-4-2-5-9-18;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;2*8-6-7-4-2-1-3-5-7;1-7-4-2-6(8)3-5-7;1-3(5)7-8-4(2)6;1-2(4)5-3;5*1-2;/h2-11,20H,12-17H2,1H3,(H,22,25);2-6,13-14H,7-11H2,1H3;2*1-5H,6,8H2;2-5H2,1H3;1-2H3;1H3;5*1-2H3;/q;;;;;;-1;;;;;;+1
InChIKeyRBRPABPGOZNNDO-UHFFFAOYSA-N
XLogP9.73
TPSA202.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.54
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
CID 157461053
(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;methane;1-methylpiperidin-4-one
CID 157179730
N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one
CID 164955292
N-[[4-(aminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 115213157
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
acetamide;diiodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea;[4-(2-methylpropoxy)phenyl]methanamine;hydroiodide
CID 158764085
1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine
CID 159904542
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-methyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine
CID 43215927
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine
CID 158500782
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551

Frequently Asked Questions

What is the IUPAC name of CID 160909097?
The IUPAC name of CID 160909097 (CID 160909097) is not available.
What is the SMILES notation for CID 160909097?
The canonical SMILES for CID 160909097 is CC.CC.CC.CC.CC.CC(=O)OOC(C)=O.CN1CCC(=O)CC1.CN1CCC(N(Cc2ccccc2)C(=O)NCc2ccccc2)CC1.CN1CCC(NCc2ccccc2)CC1.NCc1ccccc1.NCc1ccccc1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 160909097?
The InChIKey is RBRPABPGOZNNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.C13H20N2.2C7H9N.C6H11NO.C4H6O4.C2H3BO2.5C2H6.Na/c1-23-14-12-20(13-15-23)24(17-19-10-6-3-7-11-19)21(25)22-16-18-8-4-2-5-9-18;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;2*8-6-7-4-2-1-3-5-7;1-7-4-2-6(8)3-5-7;1-3(5)7-8-4(2)6;1-2(4)5-3;5*1-2;/h2-11,20H,12-17H2,1H3,(H,22,25);2-6,13-14H,7-11H2,1H3;2*1-5H,6,8H2;2-5H2,1H3;1-2H3;1H3;5*1-2H3;/q;;;;;;-1;;;;;;+1.
What are the key properties of CID 160909097?
CID 160909097 has a molecular weight of 1230.54 g/mol, XLogP of 9.73, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160909097 is sourced from PubChem (CID 160909097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).