3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide

C22H19Cl3N6 — CID 171793383

IUPAC3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide
SMILESNC(N)=NCCc1cc(/N=C(\N)c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C22H19Cl3N6/c23-13-2-4-19-15(9-13)16-10-14(7-11(20(16)31-19)5-6-29-22(27)28)30-21(26)12-1-3-17(24)18(25)8-12/h1-4,7-10,31H,5-6H2,(H2,26,30)(H4,27,28,29)
InChIKeyLDVORCYWYQOEIH-UHFFFAOYSA-N
MW473.80 g/mol
LogP5.13
Rot. Bonds5

About 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide

3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide (PubChem CID 171793383) has the molecular formula C22H19Cl3N6 and a molecular weight of 473.80 g/mol. Its IUPAC name is 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide
PubChem CID171793383
Molecular FormulaC22H19Cl3N6
Molecular Weight473.80 g/mol
Exact Mass472.07
IUPAC Name3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide
SMILESNC(N)=NCCc1cc(/N=C(\N)c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C22H19Cl3N6/c23-13-2-4-19-15(9-13)16-10-14(7-11(20(16)31-19)5-6-29-22(27)28)30-21(26)12-1-3-17(24)18(25)8-12/h1-4,7-10,31H,5-6H2,(H2,26,30)(H4,27,28,29)
InChIKeyLDVORCYWYQOEIH-UHFFFAOYSA-N
XLogP5.13
TPSA118.57 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide?
The IUPAC name of 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide (CID 171793383) is 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide is NC(N)=NCCc1cc(/N=C(\N)c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide?
The InChIKey is LDVORCYWYQOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N6/c23-13-2-4-19-15(9-13)16-10-14(7-11(20(16)31-19)5-6-29-22(27)28)30-21(26)12-1-3-17(24)18(25)8-12/h1-4,7-10,31H,5-6H2,(H2,26,30)(H4,27,28,29).
What are the key properties of 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide?
3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide has a molecular weight of 473.80 g/mol, XLogP of 5.13, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 171793383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).