N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride

C76H105Cl5N8O4S3 — CID 159577773

IUPACN,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride
SMILESC.C.C.CNC.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)Cl)cc2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl.Cl.Cl.S.S.S
InChIInChI=1S/C25H29N3O.C23H23ClN2O.C23H24N2O2.C2H7N.3CH4.4ClH.3H2S/c1-18(23-10-6-8-19-7-4-5-9-24(19)23)26-21-15-16-28(17-21)22-13-11-20(12-14-22)25(29)27(2)3;1-16(21-8-4-6-17-5-2-3-7-22(17)21)25-19-13-14-26(15-19)20-11-9-18(10-12-20)23(24)27;1-16(21-8-4-6-17-5-2-3-7-22(17)21)24-19-13-14-25(15-19)20-11-9-18(10-12-20)23(26)27;1-3-2;;;;;;;;;;/h4-14,18,21,26H,15-17H2,1-3H3;2-12,16,19,25H,13-15H2,1H3;2-12,16,19,24H,13-15H2,1H3,(H,26,27);3H,1-2H3;3*1H4;4*1H;3*1H2/t18-,21+;2*16-,19+;;;;;;;;;;;/m111.........../s1
InChIKeyWFMLGQAFGGUFSX-ORNNQRRLSA-N
MW1468.19 g/mol
LogP17.86
Rot. Bonds15

About N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride

N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride (PubChem CID 159577773) has the molecular formula C76H105Cl5N8O4S3 and a molecular weight of 1468.19 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride
PubChem CID159577773
Molecular FormulaC76H105Cl5N8O4S3
Molecular Weight1468.19 g/mol
Exact Mass1464.59
IUPAC NameN,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride
SMILESC.C.C.CNC.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)Cl)cc2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl.Cl.Cl.S.S.S
InChIInChI=1S/C25H29N3O.C23H23ClN2O.C23H24N2O2.C2H7N.3CH4.4ClH.3H2S/c1-18(23-10-6-8-19-7-4-5-9-24(19)23)26-21-15-16-28(17-21)22-13-11-20(12-14-22)25(29)27(2)3;1-16(21-8-4-6-17-5-2-3-7-22(17)21)25-19-13-14-26(15-19)20-11-9-18(10-12-20)23(24)27;1-16(21-8-4-6-17-5-2-3-7-22(17)21)24-19-13-14-25(15-19)20-11-9-18(10-12-20)23(26)27;1-3-2;;;;;;;;;;/h4-14,18,21,26H,15-17H2,1-3H3;2-12,16,19,25H,13-15H2,1H3;2-12,16,19,24H,13-15H2,1H3,(H,26,27);3H,1-2H3;3*1H4;4*1H;3*1H2/t18-,21+;2*16-,19+;;;;;;;;;;;/m111.........../s1
InChIKeyWFMLGQAFGGUFSX-ORNNQRRLSA-N
XLogP17.86
TPSA132.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001468.19
LogP ≤ 517.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride?
The IUPAC name of N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride (CID 159577773) is N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride.
What is the SMILES notation for N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride?
The canonical SMILES for N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride is C.C.C.CNC.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)Cl)cc2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl.Cl.Cl.S.S.S.
What is the InChIKey of N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride?
The InChIKey is WFMLGQAFGGUFSX-ORNNQRRLSA-N. The full InChI is InChI=1S/C25H29N3O.C23H23ClN2O.C23H24N2O2.C2H7N.3CH4.4ClH.3H2S/c1-18(23-10-6-8-19-7-4-5-9-24(19)23)26-21-15-16-28(17-21)22-13-11-20(12-14-22)25(29)27(2)3;1-16(21-8-4-6-17-5-2-3-7-22(17)21)25-19-13-14-26(15-19)20-11-9-18(10-12-20)23(24)27;1-16(21-8-4-6-17-5-2-3-7-22(17)21)24-19-13-14-25(15-19)20-11-9-18(10-12-20)23(26)27;1-3-2;;;;;;;;;;/h4-14,18,21,26H,15-17H2,1-3H3;2-12,16,19,25H,13-15H2,1H3;2-12,16,19,24H,13-15H2,1H3,(H,26,27);3H,1-2H3;3*1H4;4*1H;3*1H2/t18-,21+;2*16-,19+;;;;;;;;;;;/m111.........../s1.
What are the key properties of N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride?
N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride has a molecular weight of 1468.19 g/mol, XLogP of 17.86, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride is sourced from PubChem (CID 159577773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).