bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate

C32H44N8O2 — CID 139084971

IUPACbis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate
SMILESC(=N/[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1.C(=N/[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1.O.O
InChIInChI=1S/2C16H20N4.2H2O/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;;/h2*3-6,9-12,15-18H,1-2,7-8H2;2*1H2/b2*19-11+,20-12+;;/t2*15-,16+;;
InChIKeyZMBWJNXRNBZCDT-FRSJEUOMSA-N
MW572.76 g/mol
LogP4.73
Rot. Bonds8

About bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate

bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate (PubChem CID 139084971) has the molecular formula C32H44N8O2 and a molecular weight of 572.76 g/mol. Its IUPAC name is bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate.

Molecular Properties

Compound Namebis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate
PubChem CID139084971
Molecular FormulaC32H44N8O2
Molecular Weight572.76 g/mol
Exact Mass572.36
IUPAC Namebis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate
SMILESC(=N/[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1.C(=N/[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1.O.O
InChIInChI=1S/2C16H20N4.2H2O/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;;/h2*3-6,9-12,15-18H,1-2,7-8H2;2*1H2/b2*19-11+,20-12+;;/t2*15-,16+;;
InChIKeyZMBWJNXRNBZCDT-FRSJEUOMSA-N
XLogP4.73
TPSA175.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.76
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 73211825
N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine
CID 150948104
Bilane
CID 9548777
b-Bilene
CID 44263817
1-(1H-pyrrol-2-yl)-N-[2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine
CID 4269899
Tetrapyrrylethylene
CID 11011667
2-[phenyl-[5-[phenyl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-5-[phenyl(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 11226377
Tris(pyrrolyl-alpha-methyl)amine
CID 12108009
2-(1H-pyrrol-2-ylmethyl)-5-[[5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrole
CID 57241488
Tris[2-(pyrrol-2-ylmethyleneamino)ethyl]amine
CID 136361261
N-(1H-pyrrol-2-ylmethyl)-N',N'-bis[2-(1H-pyrrol-2-ylmethylamino)ethyl]ethane-1,2-diamine;technetium-99
CID 449977
2-[(Z)-pyrrol-2-ylidenemethyl]-5-[(Z)-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrole
CID 135011511

Frequently Asked Questions

What is the IUPAC name of bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate?
The IUPAC name of bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate (CID 139084971) is bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate.
What is the SMILES notation for bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate?
The canonical SMILES for bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate is C(=N/[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1.C(=N/[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1.O.O.
What is the InChIKey of bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate?
The InChIKey is ZMBWJNXRNBZCDT-FRSJEUOMSA-N. The full InChI is InChI=1S/2C16H20N4.2H2O/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;;/h2*3-6,9-12,15-18H,1-2,7-8H2;2*1H2/b2*19-11+,20-12+;;/t2*15-,16+;;.
What are the key properties of bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate?
bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate has a molecular weight of 572.76 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-pyrrol-2-yl)-N-[(1S,2R)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine);dihydrate is sourced from PubChem (CID 139084971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).