CID 162224405

C41H42BCl4N5NaO5 — CID 162224405

IUPAC—
SMILESCC(=O)O.COc1cccc(Cl)c1.N.O=C(CCl)Cc1ccc2c[nH+]ccc2c1.O=C(CNCc1cccc(Cl)c1)Cc1ccc2cnccc2c1.[B].[C-]#N.[Cl-].[Na+]
InChIInChI=1S/C19H17ClN2O.C12H10ClNO.C7H7ClO.C2H4O2.CN.B.ClH.H3N.Na/c20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14;13-7-12(15)6-9-1-2-11-8-14-4-3-10(11)5-9;1-9-7-4-2-3-6(8)5-7;1-2(3)4;1-2;;;;/h1-9,12,22H,10-11,13H2;1-5,8H,6-7H2;2-5H,1H3;1H3,(H,3,4);;;1H;1H3;/q;;;;-1;;;;+1
InChIKeySDPBRJXRARSNNI-UHFFFAOYSA-N
MW860.43 g/mol
LogP2.12
Rot. Bonds10

About CID 162224405

CID 162224405 (PubChem CID 162224405) has the molecular formula C41H42BCl4N5NaO5 and a molecular weight of 860.43 g/mol.

Molecular Properties

Compound NameCID 162224405
PubChem CID162224405
Molecular FormulaC41H42BCl4N5NaO5
Molecular Weight860.43 g/mol
Exact Mass858.19
IUPAC Name—
SMILESCC(=O)O.COc1cccc(Cl)c1.N.O=C(CCl)Cc1ccc2c[nH+]ccc2c1.O=C(CNCc1cccc(Cl)c1)Cc1ccc2cnccc2c1.[B].[C-]#N.[Cl-].[Na+]
InChIInChI=1S/C19H17ClN2O.C12H10ClNO.C7H7ClO.C2H4O2.CN.B.ClH.H3N.Na/c20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14;13-7-12(15)6-9-1-2-11-8-14-4-3-10(11)5-9;1-9-7-4-2-3-6(8)5-7;1-2(3)4;1-2;;;;/h1-9,12,22H,10-11,13H2;1-5,8H,6-7H2;2-5H,1H3;1H3,(H,3,4);;;1H;1H3;/q;;;;-1;;;;+1
InChIKeySDPBRJXRARSNNI-UHFFFAOYSA-N
XLogP2.12
TPSA178.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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1-naphthalen-2-yl-3-(pyridin-3-ylmethylamino)propan-2-one
CID 158615448
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
1-(2-methoxyethylamino)-3-(3-methoxyphenyl)propan-2-one
CID 116591504
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623
1-(3-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621028
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]acetic acid
CID 66527554
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419

Frequently Asked Questions

What is the IUPAC name of CID 162224405?
The IUPAC name of CID 162224405 (CID 162224405) is not available.
What is the SMILES notation for CID 162224405?
The canonical SMILES for CID 162224405 is CC(=O)O.COc1cccc(Cl)c1.N.O=C(CCl)Cc1ccc2c[nH+]ccc2c1.O=C(CNCc1cccc(Cl)c1)Cc1ccc2cnccc2c1.[B].[C-]#N.[Cl-].[Na+].
What is the InChIKey of CID 162224405?
The InChIKey is SDPBRJXRARSNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O.C12H10ClNO.C7H7ClO.C2H4O2.CN.B.ClH.H3N.Na/c20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14;13-7-12(15)6-9-1-2-11-8-14-4-3-10(11)5-9;1-9-7-4-2-3-6(8)5-7;1-2(3)4;1-2;;;;/h1-9,12,22H,10-11,13H2;1-5,8H,6-7H2;2-5H,1H3;1H3,(H,3,4);;;1H;1H3;/q;;;;-1;;;;+1.
What are the key properties of CID 162224405?
CID 162224405 has a molecular weight of 860.43 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162224405 is sourced from PubChem (CID 162224405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).