N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate

C30H64Cl2N4O4 — CID 158750329

About N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate

N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate (PubChem CID 158750329) has the molecular formula C30H64Cl2N4O4 and a molecular weight of 615.77 g/mol. Its IUPAC name is N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate.

Molecular Properties

• Compound Name: N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate
• PubChem CID: 158750329
• Molecular Formula: C30H64Cl2N4O4
• Molecular Weight: 615.77 g/mol
• Exact Mass: 614.43
• IUPAC Name: N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(NCCN(C)C)CC(Cl)C1.O.O.O.O
• InChI: InChI=1S/C29H52Cl2N4.CH4.4H2O/c1-21(2)28(33-18-22-15-25(31)17-26(16-22)32-12-14-34(5)6)19-35-13-11-27(29(3,4)20-35)23-7-9-24(30)10-8-23;;;;;/h7,16,21-22,24-25,27-28,32-33H,8-15,17-20H2,1-6H3;1H4;4*1H2/t22?,24?,25?,27?,28-;;;;;/m0...../s1
• InChIKey: BAHQRDZUHJZEEH-BTHJOTPVSA-N
• XLogP: 3.06
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate?

The IUPAC name of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate (CID 158750329) is N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate.

What is the SMILES notation for N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate?

The canonical SMILES for N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate is C.CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(NCCN(C)C)CC(Cl)C1.O.O.O.O.

What is the InChIKey of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate?

The InChIKey is BAHQRDZUHJZEEH-BTHJOTPVSA-N. The full InChI is InChI=1S/C29H52Cl2N4.CH4.4H2O/c1-21(2)28(33-18-22-15-25(31)17-26(16-22)32-12-14-34(5)6)19-35-13-11-27(29(3,4)20-35)23-7-9-24(30)10-8-23;;;;;/h7,16,21-22,24-25,27-28,32-33H,8-15,17-20H2,1-6H3;1H4;4*1H2/t22?,24?,25?,27?,28-;;;;;/m0...../s1.

What are the key properties of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate?

N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate has a molecular weight of 615.77 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine;methane;tetrahydrate is sourced from PubChem (CID 158750329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).