N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid

C27H29NO4S — CID 3078835

IUPACN,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid
SMILESCN(C)CCCC1c2ccccc2SC(c2ccccc2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C25H27NS.C2H2O4/c1-26(2)18-10-16-20-21-13-6-7-15-23(21)25(19-11-4-3-5-12-19)27-24-17-9-8-14-22(20)24;3-1(4)2(5)6/h3-9,11-15,17,20,25H,10,16,18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNBNCDCYBOFJKDK-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.51
Rot. Bonds5

About N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid

N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid (PubChem CID 3078835) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid
PubChem CID3078835
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC NameN,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid
SMILESCN(C)CCCC1c2ccccc2SC(c2ccccc2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C25H27NS.C2H2O4/c1-26(2)18-10-16-20-21-13-6-7-15-23(21)25(19-11-4-3-5-12-19)27-24-17-9-8-14-22(20)24;3-1(4)2(5)6/h3-9,11-15,17,20,25H,10,16,18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNBNCDCYBOFJKDK-UHFFFAOYSA-N
XLogP5.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid (CID 3078835) is N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid is CN(C)CCCC1c2ccccc2SC(c2ccccc2)c2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid?
The InChIKey is NBNCDCYBOFJKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NS.C2H2O4/c1-26(2)18-10-16-20-21-13-6-7-15-23(21)25(19-11-4-3-5-12-19)27-24-17-9-8-14-22(20)24;3-1(4)2(5)6/h3-9,11-15,17,20,25H,10,16,18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid?
N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid has a molecular weight of 463.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(6-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propan-1-amine;oxalic acid is sourced from PubChem (CID 3078835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).