N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine

C24H28Cl3N5 — CID 171793288

IUPACN'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine
SMILESCC.CN.N/C=N/CCc1cc(Nc2ccc(Cl)cc2)cc2c1[nH]c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C21H17Cl3N4.C2H6.CH5N/c22-13-1-3-14(4-2-13)27-15-7-12(5-6-26-11-25)21-17(8-15)16-9-18(23)19(24)10-20(16)28-21;2*1-2/h1-4,7-11,27-28H,5-6H2,(H2,25,26);1-2H3;2H2,1H3
InChIKeyBJWJFOVJEWGHFN-UHFFFAOYSA-N
MW492.88 g/mol
LogP7.16
Rot. Bonds5

About N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine

N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine (PubChem CID 171793288) has the molecular formula C24H28Cl3N5 and a molecular weight of 492.88 g/mol. Its IUPAC name is N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine.

Molecular Properties

Compound NameN'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine
PubChem CID171793288
Molecular FormulaC24H28Cl3N5
Molecular Weight492.88 g/mol
Exact Mass491.14
IUPAC NameN'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine
SMILESCC.CN.N/C=N/CCc1cc(Nc2ccc(Cl)cc2)cc2c1[nH]c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C21H17Cl3N4.C2H6.CH5N/c22-13-1-3-14(4-2-13)27-15-7-12(5-6-26-11-25)21-17(8-15)16-9-18(23)19(24)10-20(16)28-21;2*1-2/h1-4,7-11,27-28H,5-6H2,(H2,25,26);1-2H3;2H2,1H3
InChIKeyBJWJFOVJEWGHFN-UHFFFAOYSA-N
XLogP7.16
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine?
The IUPAC name of N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine (CID 171793288) is N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine.
What is the SMILES notation for N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine?
The canonical SMILES for N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine is CC.CN.N/C=N/CCc1cc(Nc2ccc(Cl)cc2)cc2c1[nH]c1cc(Cl)c(Cl)cc12.
What is the InChIKey of N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine?
The InChIKey is BJWJFOVJEWGHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4.C2H6.CH5N/c22-13-1-3-14(4-2-13)27-15-7-12(5-6-26-11-25)21-17(8-15)16-9-18(23)19(24)10-20(16)28-21;2*1-2/h1-4,7-11,27-28H,5-6H2,(H2,25,26);1-2H3;2H2,1H3.
What are the key properties of N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine?
N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine has a molecular weight of 492.88 g/mol, XLogP of 7.16, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[6,7-dichloro-3-(4-chloroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;ethane;methanamine is sourced from PubChem (CID 171793288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).