N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide

C34H29N5O3 — CID 164626970

IUPACN'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
SMILESCOc1cccc(Cn2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)c1
InChIInChI=1S/C34H29N5O3/c1-42-28-10-2-5-21(15-28)20-39-31-13-11-24(22-6-3-8-26(16-22)33(35)37-40)18-29(31)30-19-25(12-14-32(30)39)23-7-4-9-27(17-23)34(36)38-41/h2-19,40-41H,20H2,1H3,(H2,35,37)(H2,36,38)
InChIKeyYFFIAWSJFARUFS-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.37
Rot. Bonds7

About N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide

N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide (PubChem CID 164626970) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
PubChem CID164626970
Molecular FormulaC34H29N5O3
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC NameN'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
SMILESCOc1cccc(Cn2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)c1
InChIInChI=1S/C34H29N5O3/c1-42-28-10-2-5-21(15-28)20-39-31-13-11-24(22-6-3-8-26(16-22)33(35)37-40)18-29(31)30-19-25(12-14-32(30)39)23-7-4-9-27(17-23)34(36)38-41/h2-19,40-41H,20H2,1H3,(H2,35,37)(H2,36,38)
InChIKeyYFFIAWSJFARUFS-UHFFFAOYSA-N
XLogP6.37
TPSA131.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide (CID 164626970) is N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide is COc1cccc(Cn2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)c1.
What is the InChIKey of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The InChIKey is YFFIAWSJFARUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3/c1-42-28-10-2-5-21(15-28)20-39-31-13-11-24(22-6-3-8-26(16-22)33(35)37-40)18-29(31)30-19-25(12-14-32(30)39)23-7-4-9-27(17-23)34(36)38-41/h2-19,40-41H,20H2,1H3,(H2,35,37)(H2,36,38).
What are the key properties of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide has a molecular weight of 555.64 g/mol, XLogP of 6.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 164626970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).