CID 173170394

C26H33ClN4O4 — CID 173170394

IUPAC—
SMILESCN(C)c1ccc(/C=C/C2=C/C(=C/N3Nc4ccccc4N3C)CC(C)(C)C2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C26H32N4.ClHO4/c1-26(2)17-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(18-26)19-30-27-24-8-6-7-9-25(24)29(30)5;2-1(3,4)5/h6-16,19,27H,17-18H2,1-5H3;(H,2,3,4,5)/b11-10+,22-19-;
InChIKeyOMAQFLIBRKBZNQ-YCGWPLFGSA-N
MW501.03 g/mol
LogP1.97
Rot. Bonds4

About CID 173170394

CID 173170394 (PubChem CID 173170394) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol.

Molecular Properties

Compound NameCID 173170394
PubChem CID173170394
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name—
SMILESCN(C)c1ccc(/C=C/C2=C/C(=C/N3Nc4ccccc4N3C)CC(C)(C)C2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C26H32N4.ClHO4/c1-26(2)17-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(18-26)19-30-27-24-8-6-7-9-25(24)29(30)5;2-1(3,4)5/h6-16,19,27H,17-18H2,1-5H3;(H,2,3,4,5)/b11-10+,22-19-;
InChIKeyOMAQFLIBRKBZNQ-YCGWPLFGSA-N
XLogP1.97
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline perchlorate
CID 57347069
3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 72615032
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate
CID 178184021
4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide
CID 139653895
CID 173417054
CID 173417054
4-[(E)-2-[(3E)-3-(2,2-dimethylpropylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline
CID 89308319
4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline
CID 88922256
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline
CID 144577423
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102145224

Frequently Asked Questions

What is the IUPAC name of CID 173170394?
The IUPAC name of CID 173170394 (CID 173170394) is not available.
What is the SMILES notation for CID 173170394?
The canonical SMILES for CID 173170394 is CN(C)c1ccc(/C=C/C2=C/C(=C/N3Nc4ccccc4N3C)CC(C)(C)C2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173170394?
The InChIKey is OMAQFLIBRKBZNQ-YCGWPLFGSA-N. The full InChI is InChI=1S/C26H32N4.ClHO4/c1-26(2)17-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(18-26)19-30-27-24-8-6-7-9-25(24)29(30)5;2-1(3,4)5/h6-16,19,27H,17-18H2,1-5H3;(H,2,3,4,5)/b11-10+,22-19-;.
What are the key properties of CID 173170394?
CID 173170394 has a molecular weight of 501.03 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173170394 is sourced from PubChem (CID 173170394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).