N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine

C33H35N11 — CID 11614031

IUPACN-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine
SMILESC(=N/[C@H]1CCCC[C@@H]1n1nnc(-c2ccccc2)n1)\c1cccc(/C=N/[C@H]2CCCC[C@@H]2n2nnc(-c3ccccc3)n2)n1
InChIInChI=1S/C33H35N11/c1-3-12-24(13-4-1)32-37-41-43(39-32)30-20-9-7-18-28(30)34-22-26-16-11-17-27(36-26)23-35-29-19-8-10-21-31(29)44-40-33(38-42-44)25-14-5-2-6-15-25/h1-6,11-17,22-23,28-31H,7-10,18-21H2/b34-22+,35-23+/t28-,29-,30-,31-/m0/s1
InChIKeyFURCATYHURHCOD-BEMNOYMJSA-N
MW585.72 g/mol
LogP5.59
Rot. Bonds8

About N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine

N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine (PubChem CID 11614031) has the molecular formula C33H35N11 and a molecular weight of 585.72 g/mol. Its IUPAC name is N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound NameN-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine
PubChem CID11614031
Molecular FormulaC33H35N11
Molecular Weight585.72 g/mol
Exact Mass585.31
IUPAC NameN-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine
SMILESC(=N/[C@H]1CCCC[C@@H]1n1nnc(-c2ccccc2)n1)\c1cccc(/C=N/[C@H]2CCCC[C@@H]2n2nnc(-c3ccccc3)n2)n1
InChIInChI=1S/C33H35N11/c1-3-12-24(13-4-1)32-37-41-43(39-32)30-20-9-7-18-28(30)34-22-26-16-11-17-27(36-26)23-35-29-19-8-10-21-31(29)44-40-33(38-42-44)25-14-5-2-6-15-25/h1-6,11-17,22-23,28-31H,7-10,18-21H2/b34-22+,35-23+/t28-,29-,30-,31-/m0/s1
InChIKeyFURCATYHURHCOD-BEMNOYMJSA-N
XLogP5.59
TPSA124.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine?
The IUPAC name of N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine (CID 11614031) is N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine.
What is the SMILES notation for N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine?
The canonical SMILES for N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine is C(=N/[C@H]1CCCC[C@@H]1n1nnc(-c2ccccc2)n1)\c1cccc(/C=N/[C@H]2CCCC[C@@H]2n2nnc(-c3ccccc3)n2)n1.
What is the InChIKey of N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine?
The InChIKey is FURCATYHURHCOD-BEMNOYMJSA-N. The full InChI is InChI=1S/C33H35N11/c1-3-12-24(13-4-1)32-37-41-43(39-32)30-20-9-7-18-28(30)34-22-26-16-11-17-27(36-26)23-35-29-19-8-10-21-31(29)44-40-33(38-42-44)25-14-5-2-6-15-25/h1-6,11-17,22-23,28-31H,7-10,18-21H2/b34-22+,35-23+/t28-,29-,30-,31-/m0/s1.
What are the key properties of N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine?
N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine has a molecular weight of 585.72 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]-1-[6-[[(1S,2S)-2-(5-phenyltetrazol-2-yl)cyclohexyl]iminomethyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 11614031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).