2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride

C76H150ClN5O5S2 — CID 158277632

About 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride

2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride (PubChem CID 158277632) has the molecular formula C76H150ClN5O5S2 and a molecular weight of 1313.65 g/mol. Its IUPAC name is 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride
• PubChem CID: 158277632
• Molecular Formula: C76H150ClN5O5S2
• Molecular Weight: 1313.65 g/mol
• Exact Mass: 1312.08
• IUPAC Name: 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride
• SMILES: C.C.C.C.CC(C)(C)[S@@](=O)N=CCC1CCCCCC1.CC(C)[C@@H](CC1CCCCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.CC(C)[C@@H](CC1CCCCCC1)N[S@](=O)C(C)(C)C.CC(C)[C@H](N)CC1CCCCCC1.Cl.O=CCC1CCCCCC1
• InChI: InChI=1S/C22H34N2O2.C16H33NOS.C13H25NOS.C12H25N.C9H16O.4CH4.ClH/c1-15(2)20(11-16-7-5-3-4-6-8-16)24-22(26)21-13-17-9-10-19(25)12-18(17)14-23-21;1-13(2)15(17-19(18)16(3,4)5)12-14-10-8-6-7-9-11-14;1-13(2,3)16(15)14-11-10-12-8-6-4-5-7-9-12;1-10(2)12(13)9-11-7-5-3-4-6-8-11;10-8-7-9-5-3-1-2-4-6-9;;;;;/h9-10,12,15-16,20-21,23,25H,3-8,11,13-14H2,1-2H3,(H,24,26);13-15,17H,6-12H2,1-5H3;11-12H,4-10H2,1-3H3;10-12H,3-9,13H2,1-2H3;8-9H,1-7H2;4*1H4;1H/t20-,21-;15-,19-;16-;12-;;;;;;/m1111....../s1
• InChIKey: MYMQUQFMAADHSY-FUCPJXETSA-N
• XLogP: 21.05
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.65
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride?

The IUPAC name of 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride (CID 158277632) is 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride.

What is the SMILES notation for 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride?

The canonical SMILES for 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride is C.C.C.C.CC(C)(C)[S@@](=O)N=CCC1CCCCCC1.CC(C)[C@@H](CC1CCCCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.CC(C)[C@@H](CC1CCCCCC1)N[S@](=O)C(C)(C)C.CC(C)[C@H](N)CC1CCCCCC1.Cl.O=CCC1CCCCCC1.

What is the InChIKey of 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride?

The InChIKey is MYMQUQFMAADHSY-FUCPJXETSA-N. The full InChI is InChI=1S/C22H34N2O2.C16H33NOS.C13H25NOS.C12H25N.C9H16O.4CH4.ClH/c1-15(2)20(11-16-7-5-3-4-6-8-16)24-22(26)21-13-17-9-10-19(25)12-18(17)14-23-21;1-13(2)15(17-19(18)16(3,4)5)12-14-10-8-6-7-9-11-14;1-13(2,3)16(15)14-11-10-12-8-6-4-5-7-9-12;1-10(2)12(13)9-11-7-5-3-4-6-8-11;10-8-7-9-5-3-1-2-4-6-9;;;;;/h9-10,12,15-16,20-21,23,25H,3-8,11,13-14H2,1-2H3,(H,24,26);13-15,17H,6-12H2,1-5H3;11-12H,4-10H2,1-3H3;10-12H,3-9,13H2,1-2H3;8-9H,1-7H2;4*1H4;1H/t20-,21-;15-,19-;16-;12-;;;;;;/m1111....../s1.

What are the key properties of 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride?

2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride has a molecular weight of 1313.65 g/mol, XLogP of 21.05, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cycloheptylacetaldehyde;(R)-N-(2-cycloheptylethylidene)-2-methylpropane-2-sulfinamide;(2R)-1-cycloheptyl-3-methylbutan-2-amine;(3R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(R)-N-[(2R)-1-cycloheptyl-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide;methane;hydrochloride is sourced from PubChem (CID 158277632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).